CID 16073110

Kkkklllaflflf

Structural Information

Molecular Formula
C84H137N17O14
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](CC(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)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/C84H137N17O14/c1-51(2)43-64(96-79(109)66(45-53(5)6)97-78(108)65(44-52(3)4)95-76(106)63(38-24-28-42-88)93-75(105)62(37-23-27-41-87)92-74(104)61(36-22-26-40-86)91-73(103)60(89)35-21-25-39-85)77(107)90-56(11)72(102)94-69(48-57-29-15-12-16-30-57)82(112)98-67(46-54(7)8)80(110)100-70(49-58-31-17-13-18-32-58)83(113)99-68(47-55(9)10)81(111)101-71(84(114)115)50-59-33-19-14-20-34-59/h12-20,29-34,51-56,60-71H,21-28,35-50,85-89H2,1-11H3,(H,90,107)(H,91,103)(H,92,104)(H,93,105)(H,94,102)(H,95,106)(H,96,109)(H,97,108)(H,98,112)(H,99,113)(H,100,110)(H,101,111)(H,114,115)/t56-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
InChIKey
CAEPZMQKVWOAOF-LZSNUBKUSA-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]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1608.0531 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1609.0604 403.2
[M+Na]+ 1631.0423 388.5
[M-H]- 1607.0458 412.7
[M+NH4]+ 1626.0869 399.9
[M+K]+ 1647.0163 388.3
[M+H-H2O]+ 1591.0504 371.1
[M+HCOO]- 1653.0513 396.2
[M+CH3COO]- 1667.0670 394.6
[M+Na-2H]- 1629.0278 450.2
[M]+ 1608.0526 415.1
[M]- 1608.0536 415.1
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.