PubChemLite - Nsc676603 (C29H31ClN2O10S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H31ClN2O10S/c1-13-23(14(2)33)24(19-7-9-20(30)10-8-19)21(11-31)29(43)32(13)28-27(41-18(6)37)26(40-17(5)36)25(39-16(4)35)22(42-28)12-38-15(3)34/h7-10,22,24-28,43H,12H2,1-6H3

InChIKey

LGOAJNOJGAAEKS-UHFFFAOYSA-N

Compound name

[6-[3-acetyl-4-(4-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-4H-pyridin-1-yl]-3,4,5-triacetyloxyoxan-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]+	635.14608	235.7
[M+Na]+	657.12802	241.9
[M-H]-	633.13152	242.9
[M+NH4]+	652.17262	235.6
[M+K]+	673.10196	241.2
[M+H-H2O]+	617.13606	221.9
[M+HCOO]-	679.13700	235.5
[M+CH3COO]-	693.15265	270.4
[M+Na-2H]-	655.11347	226.2
[M]+	634.13825	242.4
[M]-	634.13935	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.14608

235.7

[M+Na]+

657.12802

241.9

[M-H]-

633.13152

242.9

[M+NH4]+

652.17262

235.6

[M+K]+

673.10196

241.2

[M+H-H2O]+

617.13606

221.9

[M+HCOO]-

679.13700

235.5

[M+CH3COO]-

693.15265

270.4

[M+Na-2H]-

655.11347

226.2

[M]+

634.13825

242.4

[M]-

634.13935

242.4

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

Nsc676603

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe