PubChemLite - 117039-04-0 (C26H30N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SC(CN4CCOCC4)CN5CCCC5=O

InChI

InChI=1S/C26H30N4O4S/c1-33-20-10-8-19(9-11-20)30-25(32)22-5-2-3-6-23(22)27-26(30)35-21(17-28-13-15-34-16-14-28)18-29-12-4-7-24(29)31/h2-3,5-6,8-11,21H,4,7,12-18H2,1H3

InChIKey

UVXZRHBEVMQQQE-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-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]+	495.20608	217.7
[M+Na]+	517.18802	222.3
[M-H]-	493.19152	225.4
[M+NH4]+	512.23262	220.2
[M+K]+	533.16196	216.9
[M+H-H2O]+	477.19606	205.7
[M+HCOO]-	539.19700	223.3
[M+CH3COO]-	553.21265	223.1
[M+Na-2H]-	515.17347	213.1
[M]+	494.19825	218.3
[M]-	494.19935	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.20608

217.7

[M+Na]+

517.18802

222.3

[M-H]-

493.19152

225.4

[M+NH4]+

512.23262

220.2

[M+K]+

533.16196

216.9

[M+H-H2O]+

477.19606

205.7

[M+HCOO]-

539.19700

223.3

[M+CH3COO]-

553.21265

223.1

[M+Na-2H]-

515.17347

213.1

[M]+

494.19825

218.3

[M]-

494.19935

218.3

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

117039-04-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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