PubChemLite - 117039-01-7 (C27H32N4O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SC(CN4CCCCC4)CN5CCCC5=O

InChI

InChI=1S/C27H32N4O3S/c1-34-21-13-11-20(12-14-21)31-26(33)23-8-3-4-9-24(23)28-27(31)35-22(18-29-15-5-2-6-16-29)19-30-17-7-10-25(30)32/h3-4,8-9,11-14,22H,2,5-7,10,15-19H2,1H3

InChIKey

RAJYZMGQRAHQGU-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-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]+	493.22678	219.1
[M+Na]+	515.20872	223.1
[M-H]-	491.21222	225.8
[M+NH4]+	510.25332	222.9
[M+K]+	531.18266	215.8
[M+H-H2O]+	475.21676	206.6
[M+HCOO]-	537.21770	224.8
[M+CH3COO]-	551.23335	224.0
[M+Na-2H]-	513.19417	213.6
[M]+	492.21895	218.0
[M]-	492.22005	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.22678

219.1

[M+Na]+

515.20872

223.1

[M-H]-

491.21222

225.8

[M+NH4]+

510.25332

222.9

[M+K]+

531.18266

215.8

[M+H-H2O]+

475.21676

206.6

[M+HCOO]-

537.21770

224.8

[M+CH3COO]-

551.23335

224.0

[M+Na-2H]-

513.19417

213.6

[M]+

492.21895

218.0

[M]-

492.22005

218.0

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

117039-01-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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