PubChemLite - 91045-30-6 (C33H29N5O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CN2C3=CC=CC=C3N=C2C4=CC=CC=C4N5C(=NC6=CC=CC=C6C5=O)C7=CC=CC=C7

InChI

InChI=1S/C33H29N5O/c39-33-25-15-5-7-17-27(25)34-31(24-13-3-1-4-14-24)38(33)29-19-9-6-16-26(29)32-35-28-18-8-10-20-30(28)37(32)23-36-21-11-2-12-22-36/h1,3-10,13-20H,2,11-12,21-23H2

InChIKey

XDAVSSVHOPLFJV-UHFFFAOYSA-N

Compound name

2-phenyl-3-[2-[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]phenyl]quinazolin-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]+	512.24448	229.5
[M+Na]+	534.22642	236.2
[M-H]-	510.22992	239.0
[M+NH4]+	529.27102	230.4
[M+K]+	550.20036	224.4
[M+H-H2O]+	494.23446	211.8
[M+HCOO]-	556.23540	240.0
[M+CH3COO]-	570.25105	234.0
[M+Na-2H]-	532.21187	229.1
[M]+	511.23665	226.0
[M]-	511.23775	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.24448

229.5

[M+Na]+

534.22642

236.2

[M-H]-

510.22992

239.0

[M+NH4]+

529.27102

230.4

[M+K]+

550.20036

224.4

[M+H-H2O]+

494.23446

211.8

[M+HCOO]-

556.23540

240.0

[M+CH3COO]-

570.25105

234.0

[M+Na-2H]-

532.21187

229.1

[M]+

511.23665

226.0

[M]-

511.23775

226.0

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

91045-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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