CID 492350

Chembl2370188

Structural Information

Molecular Formula
C32H52N6O12
SMILES
CCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=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
InChI
InChI=1S/C32H52N6O12/c1-7-9-11-19(32(49)50)34-29(46)22-12-10-13-38(22)31(48)25(16(3)4)36-30(47)26(17(5)8-2)37-28(45)21(15-24(42)43)35-27(44)20(14-23(40)41)33-18(6)39/h16-17,19-22,25-26H,7-15H2,1-6H3,(H,33,39)(H,34,46)(H,35,44)(H,36,47)(H,37,45)(H,40,41)(H,42,43)(H,49,50)/t17-,19-,20-,21-,22-,25-,26-/m0/s1
InChIKey
RRPSVSBQZQWLLQ-HDNMJYFKSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

712.3643 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.37158 252.2
[M+Na]+ 735.35352 247.9
[M-H]- 711.35702 256.5
[M+NH4]+ 730.39812 253.6
[M+K]+ 751.32746 245.1
[M+H-H2O]+ 695.36156 230.9
[M+HCOO]- 757.36250 254.5
[M+CH3COO]- 771.37815 291.3
[M+Na-2H]- 733.33897 283.2
[M]+ 712.36375 283.7
[M]- 712.36485 283.7
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.