PubChemLite - Nsc671813 (C29H25ClN2O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2C(=CC(=C(C2=S)C#N)C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H25ClN2O7S/c1-16(33)37-25-15-36-28(27(39-18(3)35)26(25)38-17(2)34)32-24(20-9-11-21(30)12-10-20)13-22(23(14-31)29(32)40)19-7-5-4-6-8-19/h4-13,25-28H,15H2,1-3H3

InChIKey

ZPUNMVFZRCOWAV-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-sulfanylidenepyridin-1-yl]oxan-3-yl] 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]+	581.11438	238.1
[M+Na]+	603.09632	246.7
[M-H]-	579.09982	247.2
[M+NH4]+	598.14092	239.2
[M+K]+	619.07026	241.1
[M+H-H2O]+	563.10436	221.6
[M+HCOO]-	625.10530	240.7
[M+CH3COO]-	639.12095	257.7
[M+Na-2H]-	601.08177	231.1
[M]+	580.10655	240.2
[M]-	580.10765	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.11438

238.1

[M+Na]+

603.09632

246.7

[M-H]-

579.09982

247.2

[M+NH4]+

598.14092

239.2

[M+K]+

619.07026

241.1

[M+H-H2O]+

563.10436

221.6

[M+HCOO]-

625.10530

240.7

[M+CH3COO]-

639.12095

257.7

[M+Na-2H]-

601.08177

231.1

[M]+

580.10655

240.2

[M]-

580.10765

240.2

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

Nsc671813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe