PubChemLite - Nsc666325 (C25H26N2O10S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=S)N1C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C3=CC=CO3

InChI

InChI=1S/C25H26N2O10S/c1-12-9-17(19-7-6-8-32-19)18(10-26)25(38)27(12)24-23(36-16(5)31)22(35-15(4)30)21(34-14(3)29)20(37-24)11-33-13(2)28/h6-9,20-24H,11H2,1-5H3

InChIKey

GFBCPZRUOVRRAL-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-methyl-2-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]+	547.13808	224.5
[M+Na]+	569.12002	231.7
[M-H]-	545.12352	232.5
[M+NH4]+	564.16462	226.9
[M+K]+	585.09396	232.0
[M+H-H2O]+	529.12806	210.1
[M+HCOO]-	591.12900	231.1
[M+CH3COO]-	605.14465	254.0
[M+Na-2H]-	567.10547	216.7
[M]+	546.13025	229.8
[M]-	546.13135	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.13808

224.5

[M+Na]+

569.12002

231.7

[M-H]-

545.12352

232.5

[M+NH4]+

564.16462

226.9

[M+K]+

585.09396

232.0

[M+H-H2O]+

529.12806

210.1

[M+HCOO]-

591.12900

231.1

[M+CH3COO]-

605.14465

254.0

[M+Na-2H]-

567.10547

216.7

[M]+

546.13025

229.8

[M]-

546.13135

229.8

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

Nsc666325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe