PubChemLite - 117039-02-8 (C26H30N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SC(CN4CCOCC4)CN5CCCC5=O

InChI

InChI=1S/C26H30N4O3S/c1-19-8-10-20(11-9-19)30-25(32)22-5-2-3-6-23(22)27-26(30)34-21(17-28-13-15-33-16-14-28)18-29-12-4-7-24(29)31/h2-3,5-6,8-11,21H,4,7,12-18H2,1H3

InChIKey

OEFWIHGHPRJOPI-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-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]+	479.21114	215.6
[M+Na]+	501.19308	220.6
[M-H]-	477.19658	223.2
[M+NH4]+	496.23768	218.9
[M+K]+	517.16702	214.4
[M+H-H2O]+	461.20112	203.6
[M+HCOO]-	523.20206	221.0
[M+CH3COO]-	537.21771	221.2
[M+Na-2H]-	499.17853	210.5
[M]+	478.20331	214.8
[M]-	478.20441	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.21114

215.6

[M+Na]+

501.19308

220.6

[M-H]-

477.19658

223.2

[M+NH4]+

496.23768

218.9

[M+K]+

517.16702

214.4

[M+H-H2O]+

461.20112

203.6

[M+HCOO]-

523.20206

221.0

[M+CH3COO]-

537.21771

221.2

[M+Na-2H]-

499.17853

210.5

[M]+

478.20331

214.8

[M]-

478.20441

214.8

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

117039-02-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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