CID 121494113

Oligopeptide-10

Structural Information

Molecular Formula
C78H140N20O15
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C78H140N20O15/c1-43(2)37-59(64(84)99)94-66(101)49(12)86-72(107)56(30-20-24-34-80)91-75(110)61(39-45(5)6)96-68(103)51(14)88-74(109)58(32-22-26-36-82)93-77(112)63(41-47(9)10)98-78(113)62(40-46(7)8)97-69(104)52(15)89-73(108)57(31-21-25-35-81)92-76(111)60(38-44(3)4)95-67(102)50(13)87-71(106)55(29-19-23-33-79)90-65(100)48(11)85-70(105)54(83)42-53-27-17-16-18-28-53/h16-18,27-28,43-52,54-63H,19-26,29-42,79-83H2,1-15H3,(H2,84,99)(H,85,105)(H,86,107)(H,87,106)(H,88,109)(H,89,108)(H,90,100)(H,91,110)(H,92,111)(H,93,112)(H,94,101)(H,95,102)(H,96,103)(H,97,104)(H,98,113)/t48-,49-,50-,51-,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKey
XWZAWHJNTHSHGD-SIDOVBMKSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

277
Patents

1597.0807 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1598.0880 406.2
[M+Na]+ 1620.0699 386.5
[M-H]- 1596.0734 413.2
[M+NH4]+ 1615.1145 399.6
[M+K]+ 1636.0439 388.4
[M+H-H2O]+ 1580.0780 375.6
[M+HCOO]- 1642.0789 395.6
[M+CH3COO]- 1656.0946 393.7
[M+Na-2H]- 1618.0554 448.5
[M]+ 1597.0802 398.2
[M]- 1597.0812 398.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe