CID 481421

Chembl72695

Structural Information

Molecular Formula
C31H50N6O12
SMILES
CCC[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/C31H50N6O12/c1-7-10-18(31(48)49)33-28(45)21-11-9-12-37(21)30(47)24(15(3)4)35-29(46)25(16(5)8-2)36-27(44)20(14-23(41)42)34-26(43)19(13-22(39)40)32-17(6)38/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,32,38)(H,33,45)(H,34,43)(H,35,46)(H,36,44)(H,39,40)(H,41,42)(H,48,49)/t16-,18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
NELACTXYCHECFZ-DZQZDKHXSA-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

698.3487 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.35598 249.4
[M+Na]+ 721.33792 245.1
[M-H]- 697.34142 253.7
[M+NH4]+ 716.38252 250.9
[M+K]+ 737.31186 242.5
[M+H-H2O]+ 681.34596 228.3
[M+HCOO]- 743.34690 251.8
[M+CH3COO]- 757.36255 288.9
[M+Na-2H]- 719.32337 280.4
[M]+ 698.34815 281.0
[M]- 698.34925 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.