PubChemLite - 328021-59-6 (C27H27N3O3S)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C3=C(N2)N=C(NC3=O)SCC4=CC=CC=C4)C5=CC=C(C=C5)OC)C(=O)C1)C

InChI

InChI=1S/C27H27N3O3S/c1-27(2)13-19-22(20(31)14-27)21(17-9-11-18(33-3)12-10-17)23-24(28-19)29-26(30-25(23)32)34-15-16-7-5-4-6-8-16/h4-12,21H,13-15H2,1-3H3,(H2,28,29,30,32)

InChIKey

TTZUDXORABLPAE-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

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]+	474.18458	215.4
[M+Na]+	496.16652	223.4
[M-H]-	472.17002	219.4
[M+NH4]+	491.21112	222.0
[M+K]+	512.14046	214.2
[M+H-H2O]+	456.17456	203.5
[M+HCOO]-	518.17550	220.4
[M+CH3COO]-	532.19115	221.1
[M+Na-2H]-	494.15197	216.1
[M]+	473.17675	215.4
[M]-	473.17785	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18458

215.4

[M+Na]+

496.16652

223.4

[M-H]-

472.17002

219.4

[M+NH4]+

491.21112

222.0

[M+K]+

512.14046

214.2

[M+H-H2O]+

456.17456

203.5

[M+HCOO]-

518.17550

220.4

[M+CH3COO]-

532.19115

221.1

[M+Na-2H]-

494.15197

216.1

[M]+

473.17675

215.4

[M]-

473.17785

215.4

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

328021-59-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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