CID 481425

Chembl306026

Structural Information

Molecular Formula
C31H50N6O13
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)O
InChI
InChI=1S/C31H50N6O13/c1-7-9-18(31(49)50)33-28(46)21-10-17(39)13-37(21)30(48)24(14(3)4)35-29(47)25(15(5)8-2)36-27(45)20(12-23(42)43)34-26(44)19(11-22(40)41)32-16(6)38/h14-15,17-21,24-25,39H,7-13H2,1-6H3,(H,32,38)(H,33,46)(H,34,44)(H,35,47)(H,36,45)(H,40,41)(H,42,43)(H,49,50)/t15-,17+,18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
TYAWOXBEFVTYBN-ILJJGLTCSA-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-hydroxypyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.34357 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.35085 251.4
[M+Na]+ 737.33279 246.6
[M-H]- 713.33629 255.7
[M+NH4]+ 732.37739 252.6
[M+K]+ 753.30673 244.4
[M+H-H2O]+ 697.34083 230.4
[M+HCOO]- 759.34177 253.5
[M+CH3COO]- 773.35742 291.2
[M+Na-2H]- 735.31824 282.5
[M]+ 714.34302 281.0
[M]- 714.34412 281.0
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.