PubChemLite - 853334-44-8 (C30H25BrN2O5)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)N3C(=C(C(=C3N2CC4=CC=CC=C4)C(=O)OC)C(=O)OC)C(=O)C5=CC(=CC=C5)Br

InChI

InChI=1S/C30H25BrN2O5/c1-17-13-22-23(14-18(17)2)33-26(27(34)20-11-8-12-21(31)15-20)24(29(35)37-3)25(30(36)38-4)28(33)32(22)16-19-9-6-5-7-10-19/h5-15H,16H2,1-4H3

InChIKey

FSBLATXMCIGAQP-UHFFFAOYSA-N

Compound name

dimethyl 4-benzyl-1-(3-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate

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]+	573.10195	233.9
[M+Na]+	595.08389	245.5
[M-H]-	571.08739	247.0
[M+NH4]+	590.12849	244.6
[M+K]+	611.05783	234.9
[M+H-H2O]+	555.09193	231.2
[M+HCOO]-	617.09287	250.5
[M+CH3COO]-	631.10852	244.1
[M+Na-2H]-	593.06934	229.7
[M]+	572.09412	261.5
[M]-	572.09522	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.10195

233.9

[M+Na]+

595.08389

245.5

[M-H]-

571.08739

247.0

[M+NH4]+

590.12849

244.6

[M+K]+

611.05783

234.9

[M+H-H2O]+

555.09193

231.2

[M+HCOO]-

617.09287

250.5

[M+CH3COO]-

631.10852

244.1

[M+Na-2H]-

593.06934

229.7

[M]+

572.09412

261.5

[M]-

572.09522

261.5

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

853334-44-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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