PubChemLite - Ispinesib (C30H33ClN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C

InChI

InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1

InChIKey

QJZRFPJCWMNVAV-HHHXNRCGSA-N

Compound name

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

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]+	517.23648	229.1
[M+Na]+	539.21842	233.9
[M-H]-	515.22192	236.8
[M+NH4]+	534.26302	233.5
[M+K]+	555.19236	226.9
[M+H-H2O]+	499.22646	216.6
[M+HCOO]-	561.22740	241.0
[M+CH3COO]-	575.24305	254.6
[M+Na-2H]-	537.20387	226.7
[M]+	516.22865	233.5
[M]-	516.22975	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.23648

229.1

[M+Na]+

539.21842

233.9

[M-H]-

515.22192

236.8

[M+NH4]+

534.26302

233.5

[M+K]+

555.19236

226.9

[M+H-H2O]+

499.22646

216.6

[M+HCOO]-

561.22740

241.0

[M+CH3COO]-

575.24305

254.6

[M+Na-2H]-

537.20387

226.7

[M]+

516.22865

233.5

[M]-

516.22975

233.5

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

Ispinesib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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