PubChemLite - 91045-22-6 (C33H28IN5O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CN2C3=CC=CC=C3N=C2C4=CC=CC=C4N5C(=NC6=C(C5=O)C=C(C=C6)I)C7=CC=CC=C7

InChI

InChI=1S/C33H28IN5O/c34-24-17-18-27-26(21-24)33(40)39(31(35-27)23-11-3-1-4-12-23)29-15-7-5-13-25(29)32-36-28-14-6-8-16-30(28)38(32)22-37-19-9-2-10-20-37/h1,3-8,11-18,21H,2,9-10,19-20,22H2

InChIKey

MEWSUXUYYBAERW-UHFFFAOYSA-N

Compound name

6-iodo-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]+	638.14113	223.2
[M+Na]+	660.12307	223.7
[M-H]-	636.12657	225.0
[M+NH4]+	655.16767	219.8
[M+K]+	676.09701	218.0
[M+H-H2O]+	620.13111	202.9
[M+HCOO]-	682.13205	229.5
[M+CH3COO]-	696.14770	224.3
[M+Na-2H]-	658.10852	213.5
[M]+	637.13330	217.7
[M]-	637.13440	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.14113

223.2

[M+Na]+

660.12307

223.7

[M-H]-

636.12657

225.0

[M+NH4]+

655.16767

219.8

[M+K]+

676.09701

218.0

[M+H-H2O]+

620.13111

202.9

[M+HCOO]-

682.13205

229.5

[M+CH3COO]-

696.14770

224.3

[M+Na-2H]-

658.10852

213.5

[M]+

637.13330

217.7

[M]-

637.13440

217.7

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

91045-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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