PubChemLite - Nsc667739 (C30H30N2O10S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(=CC(C(=C2S)C#N)C3=CC=CO3)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C30H30N2O10S/c1-16(33)38-15-25-26(39-17(2)34)27(40-18(3)35)28(41-19(4)36)29(42-25)32-23(20-9-6-5-7-10-20)13-21(22(14-31)30(32)43)24-11-8-12-37-24/h5-13,21,25-29,43H,15H2,1-4H3

InChIKey

AGWLLLXICPTGRC-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-phenyl-2-sulfanyl-4H-pyridin-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]+	611.16938	242.8
[M+Na]+	633.15132	248.2
[M-H]-	609.15482	252.2
[M+NH4]+	628.19592	242.0
[M+K]+	649.12526	247.6
[M+H-H2O]+	593.15936	227.1
[M+HCOO]-	655.16030	247.5
[M+CH3COO]-	669.17595	264.2
[M+Na-2H]-	631.13677	233.8
[M]+	610.16155	246.3
[M]-	610.16265	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16938

242.8

[M+Na]+

633.15132

248.2

[M-H]-

609.15482

252.2

[M+NH4]+

628.19592

242.0

[M+K]+

649.12526

247.6

[M+H-H2O]+

593.15936

227.1

[M+HCOO]-

655.16030

247.5

[M+CH3COO]-

669.17595

264.2

[M+Na-2H]-

631.13677

233.8

[M]+

610.16155

246.3

[M]-

610.16265

246.3

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

Nsc667739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe