CID 497611

Chembl2370196

Structural Information

Molecular Formula
C31H50N6O11
SMILES
CCC[C@@H](C=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/C31H50N6O11/c1-7-10-19(15-38)33-29(46)22-11-9-12-37(22)31(48)25(16(3)4)35-30(47)26(17(5)8-2)36-28(45)21(14-24(42)43)34-27(44)20(13-23(40)41)32-18(6)39/h15-17,19-22,25-26H,7-14H2,1-6H3,(H,32,39)(H,33,46)(H,34,44)(H,35,47)(H,36,45)(H,40,41)(H,42,43)/t17-,19-,20-,21-,22-,25-,26-/m0/s1
InChIKey
KBTANEXMBBDUOU-HDNMJYFKSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

682.35376 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.36104 248.2
[M+Na]+ 705.34298 244.8
[M-H]- 681.34648 252.0
[M+NH4]+ 700.38758 249.8
[M+K]+ 721.31692 241.6
[M+H-H2O]+ 665.35102 227.4
[M+HCOO]- 727.35196 250.9
[M+CH3COO]- 741.36761 287.5
[M+Na-2H]- 703.32843 278.7
[M]+ 682.35321 280.1
[M]- 682.35431 280.1
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.