PubChemLite - 853317-99-4 (C30H28N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2N(C3=C(N2C(=C1)C(=O)C4=CC=C(C=C4)OC)C=C(C(=C3)C)C)CC5=CC=CC=C5

InChI

InChI=1S/C30H28N2O4/c1-5-36-30(34)24-17-27(28(33)22-11-13-23(35-4)14-12-22)32-26-16-20(3)19(2)15-25(26)31(29(24)32)18-21-9-7-6-8-10-21/h6-17H,5,18H2,1-4H3

InChIKey

XEGXJUVJOLDCAY-UHFFFAOYSA-N

Compound name

ethyl 4-benzyl-1-(4-methoxybenzoyl)-6,7-dimethylpyrrolo[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]+	481.21218	221.5
[M+Na]+	503.19412	231.3
[M-H]-	479.19762	232.4
[M+NH4]+	498.23872	232.0
[M+K]+	519.16806	225.2
[M+H-H2O]+	463.20216	211.4
[M+HCOO]-	525.20310	241.2
[M+CH3COO]-	539.21875	230.9
[M+Na-2H]-	501.17957	217.8
[M]+	480.20435	231.4
[M]-	480.20545	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.21218

221.5

[M+Na]+

503.19412

231.3

[M-H]-

479.19762

232.4

[M+NH4]+

498.23872

232.0

[M+K]+

519.16806

225.2

[M+H-H2O]+

463.20216

211.4

[M+HCOO]-

525.20310

241.2

[M+CH3COO]-

539.21875

230.9

[M+Na-2H]-

501.17957

217.8

[M]+

480.20435

231.4

[M]-

480.20545

231.4

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

853317-99-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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