CID 6483276

4-(1,3-benzodioxol-5-yl)-3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid

Structural Information

Molecular Formula
C35H30N6O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)O)C7=CC8=C(C=C7)OCO8
InChI
InChI=1S/C35H30N6O5/c42-35(43)24-8-13-28(22-10-15-31-32(18-22)46-20-45-31)25(16-24)19-44-27-11-6-21(7-12-27)34-36-29-17-23(33-37-39-40-38-33)9-14-30(29)41(34)26-4-2-1-3-5-26/h6-18,26H,1-5,19-20H2,(H,42,43)(H,37,38,39,40)
InChIKey
RIASXSOXDOFGON-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2278 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.23508 228.5
[M+Na]+ 637.21702 232.8
[M-H]- 613.22052 241.4
[M+NH4]+ 632.26162 223.9
[M+K]+ 653.19096 227.5
[M+H-H2O]+ 597.22506 216.1
[M+HCOO]- 659.22600 234.6
[M+CH3COO]- 673.24165 232.4
[M+Na-2H]- 635.20247 220.6
[M]+ 614.22725 228.4
[M]- 614.22835 228.4
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.