PubChemLite - 853334-00-6 (C33H28N2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2N(C3=C(N2C(=C1)C(=O)C4=CC5=CC=CC=C5C=C4)C=C(C(=C3)C)C)CC6=CC=CC=C6

InChI

InChI=1S/C33H28N2O3/c1-4-38-33(37)27-19-30(31(36)26-15-14-24-12-8-9-13-25(24)18-26)35-29-17-22(3)21(2)16-28(29)34(32(27)35)20-23-10-6-5-7-11-23/h5-19H,4,20H2,1-3H3

InChIKey

GTFYCGJMAXLLDX-UHFFFAOYSA-N

Compound name

ethyl 4-benzyl-6,7-dimethyl-1-(naphthalene-2-carbonyl)pyrrolo[1,2-a]benzimidazole-3-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]+	501.21728	228.8
[M+Na]+	523.19922	238.2
[M-H]-	499.20272	240.1
[M+NH4]+	518.24382	238.9
[M+K]+	539.17316	230.4
[M+H-H2O]+	483.20726	217.7
[M+HCOO]-	545.20820	246.5
[M+CH3COO]-	559.22385	237.2
[M+Na-2H]-	521.18467	225.4
[M]+	500.20945	236.5
[M]-	500.21055	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21728

228.8

[M+Na]+

523.19922

238.2

[M-H]-

499.20272

240.1

[M+NH4]+

518.24382

238.9

[M+K]+

539.17316

230.4

[M+H-H2O]+

483.20726

217.7

[M+HCOO]-

545.20820

246.5

[M+CH3COO]-

559.22385

237.2

[M+Na-2H]-

521.18467

225.4

[M]+

500.20945

236.5

[M]-

500.21055

236.5

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

853334-00-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe