PubChemLite - 853318-01-1 (C35H30N2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2N(C3=C(N2C(=C1)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C=C(C(=C3)C)C)CC6=CC=CC=C6

InChI

InChI=1S/C35H30N2O3/c1-4-40-35(39)29-21-32(33(38)28-17-15-27(16-18-28)26-13-9-6-10-14-26)37-31-20-24(3)23(2)19-30(31)36(34(29)37)22-25-11-7-5-8-12-25/h5-21H,4,22H2,1-3H3

InChIKey

JZVQZRHMTULTGB-UHFFFAOYSA-N

Compound name

ethyl 4-benzyl-6,7-dimethyl-1-(4-phenylbenzoyl)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]+	527.23293	235.3
[M+Na]+	549.21487	243.9
[M-H]-	525.21837	248.6
[M+NH4]+	544.25947	243.0
[M+K]+	565.18881	235.9
[M+H-H2O]+	509.22291	223.4
[M+HCOO]-	571.22385	253.8
[M+CH3COO]-	585.23950	243.2
[M+Na-2H]-	547.20032	230.5
[M]+	526.22510	242.3
[M]-	526.22620	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.23293

235.3

[M+Na]+

549.21487

243.9

[M-H]-

525.21837

248.6

[M+NH4]+

544.25947

243.0

[M+K]+

565.18881

235.9

[M+H-H2O]+

509.22291

223.4

[M+HCOO]-

571.22385

253.8

[M+CH3COO]-

585.23950

243.2

[M+Na-2H]-

547.20032

230.5

[M]+

526.22510

242.3

[M]-

526.22620

242.3

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

853318-01-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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