PubChemLite - 361996-90-9 (C23H27N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4)N5CCN(CC5)C

InChI

InChI=1S/C23H27N5O3S2/c1-15-5-3-7-27-19(15)24-20(26-10-8-25(2)9-11-26)17(21(27)29)13-18-22(30)28(23(32)33-18)14-16-6-4-12-31-16/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3/b18-13-

InChIKey

OBFGDSPJHFKSMP-AQTBWJFISA-N

Compound name

(5Z)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-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]+	486.16280	216.5
[M+Na]+	508.14474	225.3
[M-H]-	484.14824	224.1
[M+NH4]+	503.18934	222.1
[M+K]+	524.11868	218.2
[M+H-H2O]+	468.15278	209.1
[M+HCOO]-	530.15372	217.2
[M+CH3COO]-	544.16937	222.7
[M+Na-2H]-	506.13019	205.8
[M]+	485.15497	216.0
[M]-	485.15607	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.16280

216.5

[M+Na]+

508.14474

225.3

[M-H]-

484.14824

224.1

[M+NH4]+

503.18934

222.1

[M+K]+

524.11868

218.2

[M+H-H2O]+

468.15278

209.1

[M+HCOO]-

530.15372

217.2

[M+CH3COO]-

544.16937

222.7

[M+Na-2H]-

506.13019

205.8

[M]+

485.15497

216.0

[M]-

485.15607

216.0

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

361996-90-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe