CID 481429

Chembl309808

Structural Information

Molecular Formula
C40H60N6O12
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)CCCC2=CC=CC=C2
InChI
InChI=1S/C40H60N6O12/c1-7-13-27(40(57)58)42-37(54)30-18-26(17-12-16-25-14-10-9-11-15-25)21-46(30)39(56)33(22(3)4)44-38(55)34(23(5)8-2)45-36(53)29(20-32(50)51)43-35(52)28(19-31(48)49)41-24(6)47/h9-11,14-15,22-23,26-30,33-34H,7-8,12-13,16-21H2,1-6H3,(H,41,47)(H,42,54)(H,43,52)(H,44,55)(H,45,53)(H,48,49)(H,50,51)(H,57,58)/t23-,26+,27-,28-,29-,30-,33-,34-/m0/s1
InChIKey
WYSQHTQGHJCNQT-LITSJWCXSA-N
Compound name
(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-4-(3-phenylpropyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

816.42694 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.43422 274.8
[M+Na]+ 839.41616 272.0
[M-H]- 815.41966 280.6
[M+NH4]+ 834.46076 277.0
[M+K]+ 855.39010 267.5
[M+H-H2O]+ 799.42420 251.9
[M+HCOO]- 861.42514 277.4
[M+CH3COO]- 875.44079 310.0
[M+Na-2H]- 837.40161 306.7
[M]+ 816.42639 310.7
[M]- 816.42749 310.7
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

No patent data available for this compound.