CID 5276202

2-[[1-cyclohexyl-2-(7-fluoro-2-phenyl-quinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-guanidino-pentanoic acid

Structural Information

Molecular Formula
C34H35FN8O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CCCN=C(N)N)C(=O)O)N=C2C4=CC5=NC=C(N=C5C=C4F)C6=CC=CC=C6
InChI
InChI=1S/C34H35FN8O3/c35-24-18-27-26(39-19-29(40-27)20-8-3-1-4-9-20)17-23(24)31-41-28-16-21(13-14-30(28)43(31)22-10-5-2-6-11-22)32(44)42-25(33(45)46)12-7-15-38-34(36)37/h1,3-4,8-9,13-14,16-19,22,25H,2,5-7,10-12,15H2,(H,42,44)(H,45,46)(H4,36,37,38)
InChIKey
KLBDVCVSZLUYGN-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.2816 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.28888 238.0
[M+Na]+ 645.27082 238.5
[M-H]- 621.27432 244.4
[M+NH4]+ 640.31542 234.7
[M+K]+ 661.24476 231.8
[M+H-H2O]+ 605.27886 223.5
[M+HCOO]- 667.27980 248.4
[M+CH3COO]- 681.29545 239.8
[M+Na-2H]- 643.25627 236.6
[M]+ 622.28105 233.1
[M]- 622.28215 233.1
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.