CID 497441

Chembl112067

Structural Information

Molecular Formula
C26H28F2N4O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)CN1C2=CC=CC=C2N=C1C3=CC=CC=C3
InChI
InChI=1S/C26H28F2N4O5/c1-15(2)12-19(25(35)31-18(13-21(27)28)23(34)26(36)37)29-22(33)14-32-20-11-7-6-10-17(20)30-24(32)16-8-4-3-5-9-16/h3-11,15,18-19,21H,12-14H2,1-2H3,(H,29,33)(H,31,35)(H,36,37)/t18-,19-/m0/s1
InChIKey
ZHFVXQBSNWUZIZ-OALUTQOASA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[2-(2-phenylbenzimidazol-1-yl)acetyl]amino]pentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.20276 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.21004 219.1
[M+Na]+ 537.19198 219.8
[M-H]- 513.19548 219.7
[M+NH4]+ 532.23658 222.6
[M+K]+ 553.16592 217.3
[M+H-H2O]+ 497.20002 207.7
[M+HCOO]- 559.20096 230.9
[M+CH3COO]- 573.21661 248.6
[M+Na-2H]- 535.17743 213.0
[M]+ 514.20221 219.2
[M]- 514.20331 219.2
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.