1185255-99-5 (C33H34N6O6)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=N1)C2=CC=CC=C2C3=CC=C(C=C3)CN4C5=C(C=CC=C5NC4=O)C(=O)OC(C)OC(=O)OC6CCCCC6

InChI

InChI=1S/C33H34N6O6/c1-3-39-30(35-36-37-39)26-13-8-7-12-25(26)23-18-16-22(17-19-23)20-38-29-27(14-9-15-28(29)34-32(38)41)31(40)43-21(2)44-33(42)45-24-10-5-4-6-11-24/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,34,41)

InChIKey

DEGBAMTUFHKMQR-UHFFFAOYSA-N

Compound name

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-ethyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-1H-benzimidazole-4-carboxylate

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]+	611.261246	238.1
[M+Na]+	633.243188	240.8
[M-H]-	609.246694	246.5
[M+NH4]+	628.287793	234.1
[M+K]+	649.217128	235.0
[M+H-H2O]+	593.251230	223.9
[M+HCOO]-	655.252171	246.3
[M+CH3COO]-	669.267821	241.2
[M+Na-2H]-	631.228636	231.6
[M]+	610.25342142	240.0
[M]-	610.25451858	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.261246

238.1

[M+Na]+

633.243188

240.8

[M-H]-

609.246694

246.5

[M+NH4]+

628.287793

234.1

[M+K]+

649.217128

235.0

[M+H-H2O]+

593.251230

223.9

[M+HCOO]-

655.252171

246.3

[M+CH3COO]-

669.267821

241.2

[M+Na-2H]-

631.228636

231.6

[M]+

610.25342142

240.0

[M]-

610.25451858

240.0

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

1185255-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe