PubChemLite - 91045-23-7 (C32H26IN5O2)

Structural Information

Molecular Formula

SMILES

C1COCCN1CN2C3=CC=CC=C3N=C2C4=CC=CC=C4N5C(=NC6=C(C5=O)C=C(C=C6)I)C7=CC=CC=C7

InChI

InChI=1S/C32H26IN5O2/c33-23-14-15-26-25(20-23)32(39)38(30(34-26)22-8-2-1-3-9-22)28-12-6-4-10-24(28)31-35-27-11-5-7-13-29(27)37(31)21-36-16-18-40-19-17-36/h1-15,20H,16-19,21H2

InChIKey

BLTWLRCZBAZQOM-UHFFFAOYSA-N

Compound name

6-iodo-3-[2-[1-(morpholin-4-ylmethyl)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]+	640.12038	224.1
[M+Na]+	662.10232	225.2
[M-H]-	638.10582	226.7
[M+NH4]+	657.14692	219.4
[M+K]+	678.07626	221.4
[M+H-H2O]+	622.11036	204.1
[M+HCOO]-	684.11130	229.9
[M+CH3COO]-	698.12695	225.5
[M+Na-2H]-	660.08777	214.5
[M]+	639.11255	220.1
[M]-	639.11365	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.12038

224.1

[M+Na]+

662.10232

225.2

[M-H]-

638.10582

226.7

[M+NH4]+

657.14692

219.4

[M+K]+

678.07626

221.4

[M+H-H2O]+

622.11036

204.1

[M+HCOO]-

684.11130

229.9

[M+CH3COO]-

698.12695

225.5

[M+Na-2H]-

660.08777

214.5

[M]+

639.11255

220.1

[M]-

639.11365

220.1

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

91045-23-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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