CID 489240

Benzoic acid, 2-[[[(3s)-3-[[[2-[[5-(aminocarbonyl)-1h-benzimidazol-2-yl]methyl]-1-methyl-1h-benzimidazol-6-yl]carbonyl]amino]-4-butoxy-1,4-dioxobutyl]amino]sulfonyl]-, methyl ester

Structural Information

Molecular Formula
C34H35N7O9S
SMILES
CCCCOC(=O)[C@H](CC(=O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC)NC(=O)C2=CC3=C(C=C2)N=C(N3C)CC4=NC5=C(N4)C=C(C=C5)C(=O)N
InChI
InChI=1S/C34H35N7O9S/c1-4-5-14-50-34(46)25(17-30(42)40-51(47,48)27-9-7-6-8-21(27)33(45)49-3)39-32(44)20-11-13-23-26(16-20)41(2)29(38-23)18-28-36-22-12-10-19(31(35)43)15-24(22)37-28/h6-13,15-16,25H,4-5,14,17-18H2,1-3H3,(H2,35,43)(H,36,37)(H,39,44)(H,40,42)/t25-/m0/s1
InChIKey
VVPNZXZOOJSVJK-VWLOTQADSA-N
Compound name
methyl 2-[[(3S)-4-butoxy-3-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-4-oxobutanoyl]sulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.2217 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.22898 243.3
[M+Na]+ 740.21092 252.0
[M-H]- 716.21442 243.2
[M+NH4]+ 735.25552 247.3
[M+K]+ 756.18486 242.7
[M+H-H2O]+ 700.21896 223.6
[M+HCOO]- 762.21990 248.6
[M+CH3COO]- 776.23555 282.4
[M+Na-2H]- 738.19637 252.4
[M]+ 717.22115 279.5
[M]- 717.22225 279.5
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.