CID 16073133

Kkkklllaflffv

Structural Information

Molecular Formula
C83H135N17O14
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C83H135N17O14/c1-50(2)43-63(95-78(108)65(45-52(5)6)96-77(107)64(44-51(3)4)94-75(105)62(38-24-28-42-87)92-74(104)61(37-23-27-41-86)91-73(103)60(36-22-26-40-85)90-72(102)59(88)35-21-25-39-84)76(106)89-55(11)71(101)93-67(47-56-29-15-12-16-30-56)80(110)97-66(46-53(7)8)79(109)98-68(48-57-31-17-13-18-32-57)81(111)99-69(49-58-33-19-14-20-34-58)82(112)100-70(54(9)10)83(113)114/h12-20,29-34,50-55,59-70H,21-28,35-49,84-88H2,1-11H3,(H,89,106)(H,90,102)(H,91,103)(H,92,104)(H,93,101)(H,94,105)(H,95,108)(H,96,107)(H,97,110)(H,98,109)(H,99,111)(H,100,112)(H,113,114)/t55-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
InChIKey
VGYBFBZQDKWJER-WQLHZWRGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1594.0375 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1595.0448 401.8
[M+Na]+ 1617.0267 387.2
[M-H]- 1593.0302 411.4
[M+NH4]+ 1612.0713 398.6
[M+K]+ 1633.0007 387.1
[M+H-H2O]+ 1577.0348 369.8
[M+HCOO]- 1639.0357 394.9
[M+CH3COO]- 1653.0514 393.3
[M+Na-2H]- 1615.0122 448.8
[M]+ 1594.0370 414.0
[M]- 1594.0380 414.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.