PubChemLite - Nsc667740 (C30H30N2O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(=CC(C(=C2S)C#N)C3=CC=CS3)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C30H30N2O9S2/c1-16(33)37-15-24-26(38-17(2)34)27(39-18(3)35)28(40-19(4)36)29(41-24)32-23(20-9-6-5-7-10-20)13-21(22(14-31)30(32)42)25-11-8-12-43-25/h5-13,21,24,26-29,42H,15H2,1-4H3

InChIKey

ZHKWCHZDGBICTH-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(3-cyano-6-phenyl-2-sulfanyl-4-thiophen-2-yl-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]+	627.14658	249.7
[M+Na]+	649.12852	254.8
[M-H]-	625.13202	258.4
[M+NH4]+	644.17312	250.2
[M+K]+	665.10246	252.2
[M+H-H2O]+	609.13656	235.3
[M+HCOO]-	671.13750	250.5
[M+CH3COO]-	685.15315	264.0
[M+Na-2H]-	647.11397	240.6
[M]+	626.13875	252.6
[M]-	626.13985	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.14658

249.7

[M+Na]+

649.12852

254.8

[M-H]-

625.13202

258.4

[M+NH4]+

644.17312

250.2

[M+K]+

665.10246

252.2

[M+H-H2O]+

609.13656

235.3

[M+HCOO]-

671.13750

250.5

[M+CH3COO]-

685.15315

264.0

[M+Na-2H]-

647.11397

240.6

[M]+

626.13875

252.6

[M]-

626.13985

252.6

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

Nsc667740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe