PubChemLite - 618073-61-3 (C23H29N5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCOC)NCCCN4CCOCC4

InChI

InChI=1S/C23H29N5O4S2/c1-16-5-3-8-27-20(16)25-19(24-6-4-7-26-9-13-32-14-10-26)17(21(27)29)15-18-22(30)28(11-12-31-2)23(33)34-18/h3,5,8,15,24H,4,6-7,9-14H2,1-2H3/b18-15-

InChIKey

RYCYHZBFZUSVSI-SDXDJHTJSA-N

Compound name

(5Z)-3-(2-methoxyethyl)-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-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]+	504.17338	217.7
[M+Na]+	526.15532	224.3
[M-H]-	502.15882	222.4
[M+NH4]+	521.19992	221.4
[M+K]+	542.12926	216.9
[M+H-H2O]+	486.16336	208.9
[M+HCOO]-	548.16430	220.7
[M+CH3COO]-	562.17995	223.1
[M+Na-2H]-	524.14077	212.8
[M]+	503.16555	220.6
[M]-	503.16665	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.17338

217.7

[M+Na]+

526.15532

224.3

[M-H]-

502.15882

222.4

[M+NH4]+

521.19992

221.4

[M+K]+

542.12926

216.9

[M+H-H2O]+

486.16336

208.9

[M+HCOO]-

548.16430

220.7

[M+CH3COO]-

562.17995

223.1

[M+Na-2H]-

524.14077

212.8

[M]+

503.16555

220.6

[M]-

503.16665

220.6

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

618073-61-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe