CID 490931

2-[[1-cyclohexyl-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxo-ethoxy]phenyl]benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid

Structural Information

Molecular Formula
C37H45N5O7
SMILES
CN(C)CCCNC(=O)COC1=CC=C(C=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NC(C5=CC(=C(C=C5)OC)OC)C(=O)O
InChI
InChI=1S/C37H45N5O7/c1-41(2)20-8-19-38-33(43)23-49-28-15-11-24(12-16-28)35-39-29-21-26(13-17-30(29)42(35)27-9-6-5-7-10-27)36(44)40-34(37(45)46)25-14-18-31(47-3)32(22-25)48-4/h11-18,21-22,27,34H,5-10,19-20,23H2,1-4H3,(H,38,43)(H,40,44)(H,45,46)
InChIKey
KDKHECARBLEYIW-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.3319 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.33918 255.2
[M+Na]+ 694.32112 252.0
[M-H]- 670.32462 264.4
[M+NH4]+ 689.36572 251.8
[M+K]+ 710.29506 251.1
[M+H-H2O]+ 654.32916 241.8
[M+HCOO]- 716.33010 268.2
[M+CH3COO]- 730.34575 283.1
[M+Na-2H]- 692.30657 249.8
[M]+ 671.33135 258.9
[M]- 671.33245 258.9
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.