PubChemLite - 91045-29-3 (C34H30BrN5O)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)CN2C3=CC=CC=C3N=C2C4=CC=CC=C4N5C(=NC6=C(C5=O)C=C(C=C6)Br)C7=CC=CC=C7

InChI

InChI=1S/C34H30BrN5O/c1-23-17-19-38(20-18-23)22-39-31-14-8-6-12-29(31)37-33(39)26-11-5-7-13-30(26)40-32(24-9-3-2-4-10-24)36-28-16-15-25(35)21-27(28)34(40)41/h2-16,21,23H,17-20,22H2,1H3

InChIKey

BVVAXNIVXWCGTR-UHFFFAOYSA-N

Compound name

6-bromo-3-[2-[1-[(4-methylpiperidin-1-yl)methyl]benzimidazol-2-yl]phenyl]-2-phenylquinazolin-4-one

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]+	604.17068	246.4
[M+Na]+	626.15262	255.5
[M-H]-	602.15612	258.3
[M+NH4]+	621.19722	248.8
[M+K]+	642.12656	240.1
[M+H-H2O]+	586.16066	238.1
[M+HCOO]-	648.16160	255.1
[M+CH3COO]-	662.17725	252.1
[M+Na-2H]-	624.13807	244.6
[M]+	603.16285	262.0
[M]-	603.16395	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.17068

246.4

[M+Na]+

626.15262

255.5

[M-H]-

602.15612

258.3

[M+NH4]+

621.19722

248.8

[M+K]+

642.12656

240.1

[M+H-H2O]+

586.16066

238.1

[M+HCOO]-

648.16160

255.1

[M+CH3COO]-

662.17725

252.1

[M+Na-2H]-

624.13807

244.6

[M]+

603.16285

262.0

[M]-

603.16395

262.0

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

91045-29-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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