CID 11799832

Chembl131633

Structural Information

Molecular Formula
C21H34F3N5O6
SMILES
CC[C@@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C21H34F3N5O6/c1-8-13(27-20(35)16(10(2)3)26-12(5)30)18(33)28-14(9-15(31)29(6)7)19(34)25-11(4)17(32)21(22,23)24/h10-11,13-14,16H,8-9H2,1-7H3,(H,25,34)(H,26,30)(H,27,35)(H,28,33)/t11?,13-,14-,16-/m0/s1
InChIKey
JGBXQUVWHQMUKA-LJLKZGIISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

509.24612 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.25340 211.5
[M+Na]+ 532.23534 230.3
[M-H]- 508.23884 232.6
[M+NH4]+ 527.27994 230.7
[M+K]+ 548.20928 227.2
[M+H-H2O]+ 492.24338 214.1
[M+HCOO]- 554.24432 195.6
[M+CH3COO]- 568.25997 261.3
[M+Na-2H]- 530.22079 209.5
[M]+ 509.24557 201.4
[M]- 509.24667 201.4
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

patents stripe