PubChemLite - 3-[[2-oxo-3-[[1-[3-(tetrazol-1-yl)propyl]benzimidazol-2-yl]methyl]benzimidazol-1-yl]methyl]benzoic acid (C27H24N8O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(N2CCCN3C=NN=N3)CN4C5=CC=CC=C5N(C4=O)CC6=CC(=CC=C6)C(=O)O

InChI

InChI=1S/C27H24N8O3/c36-26(37)20-8-5-7-19(15-20)16-34-23-11-3-4-12-24(23)35(27(34)38)17-25-29-21-9-1-2-10-22(21)33(25)14-6-13-32-18-28-30-31-32/h1-5,7-12,15,18H,6,13-14,16-17H2,(H,36,37)

InChIKey

JDOPTKLNSKQKIO-UHFFFAOYSA-N

Compound name

3-[[2-oxo-3-[[1-[3-(tetrazol-1-yl)propyl]benzimidazol-2-yl]methyl]benzimidazol-1-yl]methyl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	509.20442	216.8
[M+Na]+	531.18636	227.1
[M-H]-	507.18986	223.6
[M+NH4]+	526.23096	218.6
[M+K]+	547.16030	218.4
[M+H-H2O]+	491.19440	204.3
[M+HCOO]-	553.19534	230.6
[M+CH3COO]-	567.21099	223.5
[M+Na-2H]-	529.17181	214.1
[M]+	508.19659	223.6
[M]-	508.19769	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.20442

216.8

[M+Na]+

531.18636

227.1

[M-H]-

507.18986

223.6

[M+NH4]+

526.23096

218.6

[M+K]+

547.16030

218.4

[M+H-H2O]+

491.19440

204.3

[M+HCOO]-

553.19534

230.6

[M+CH3COO]-

567.21099

223.5

[M+Na-2H]-

529.17181

214.1

[M]+

508.19659

223.6

[M]-

508.19769

223.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[[2-oxo-3-[[1-[3-(tetrazol-1-yl)propyl]benzimidazol-2-yl]methyl]benzimidazol-1-yl]methyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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