853317-64-3 (C29H25N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2N(C3=C(N2C(=C1)C(=O)C4=CC(=CC=C4)[N+](=O)[O-])C=C(C(=C3)C)C)CC5=CC=CC=C5

InChI

InChI=1S/C29H25N3O5/c1-4-37-29(34)23-16-26(27(33)21-11-8-12-22(15-21)32(35)36)31-25-14-19(3)18(2)13-24(25)30(28(23)31)17-20-9-6-5-7-10-20/h5-16H,4,17H2,1-3H3

InChIKey

DKFYCFZZYXHPTR-UHFFFAOYSA-N

Compound name

ethyl 4-benzyl-6,7-dimethyl-1-(3-nitrobenzoyl)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]+	496.186676	223.3
[M+Na]+	518.168618	230.2
[M-H]-	494.172124	234.1
[M+NH4]+	513.213223	231.6
[M+K]+	534.142558	220.7
[M+H-H2O]+	478.176660	217.2
[M+HCOO]-	540.177601	243.6
[M+CH3COO]-	554.193251	237.4
[M+Na-2H]-	516.154066	223.0
[M]+	495.17885142	229.5
[M]-	495.17994858	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.186676

223.3

[M+Na]+

518.168618

230.2

[M-H]-

494.172124

234.1

[M+NH4]+

513.213223

231.6

[M+K]+

534.142558

220.7

[M+H-H2O]+

478.176660

217.2

[M+HCOO]-

540.177601

243.6

[M+CH3COO]-

554.193251

237.4

[M+Na-2H]-

516.154066

223.0

[M]+

495.17885142

229.5

[M]-

495.17994858

229.5

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

853317-64-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe