PubChemLite - Nsc667540 (C24H30N2O9S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=S)C(=C1C)C#N)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C24H30N2O9S/c1-8-17-11(2)18(9-25)24(36)26(12(17)3)23-22(34-16(7)30)21(33-15(6)29)20(32-14(5)28)19(35-23)10-31-13(4)27/h19-23H,8,10H2,1-7H3

InChIKey

GINFPTWSKPUPFL-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(5-cyano-3-ethyl-2,4-dimethyl-6-sulfanylidenepyridin-1-yl)oxan-2-yl]methyl acetate

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]+	523.17448	213.6
[M+Na]+	545.15642	220.6
[M-H]-	521.15992	218.6
[M+NH4]+	540.20102	217.3
[M+K]+	561.13036	220.8
[M+H-H2O]+	505.16446	199.4
[M+HCOO]-	567.16540	219.3
[M+CH3COO]-	581.18105	253.8
[M+Na-2H]-	543.14187	205.5
[M]+	522.16665	219.0
[M]-	522.16775	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.17448

213.6

[M+Na]+

545.15642

220.6

[M-H]-

521.15992

218.6

[M+NH4]+

540.20102

217.3

[M+K]+

561.13036

220.8

[M+H-H2O]+

505.16446

199.4

[M+HCOO]-

567.16540

219.3

[M+CH3COO]-

581.18105

253.8

[M+Na-2H]-

543.14187

205.5

[M]+

522.16665

219.0

[M]-

522.16775

219.0

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

Nsc667540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe