PubChemLite - Nsc671812 (C30H28N2O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H28N2O8S/c1-17(33)38-26-16-37-29(28(40-19(3)35)27(26)39-18(2)34)32-25(21-8-6-5-7-9-21)14-23(24(15-31)30(32)41)20-10-12-22(36-4)13-11-20/h5-14,26-29H,16H2,1-4H3

InChIKey

ZAHOVOIQMKUJOL-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-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]+	577.16388	240.2
[M+Na]+	599.14582	247.1
[M-H]-	575.14932	248.9
[M+NH4]+	594.19042	240.2
[M+K]+	615.11976	243.3
[M+H-H2O]+	559.15386	222.4
[M+HCOO]-	621.15480	246.3
[M+CH3COO]-	635.17045	259.4
[M+Na-2H]-	597.13127	233.2
[M]+	576.15605	241.2
[M]-	576.15715	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.16388

240.2

[M+Na]+

599.14582

247.1

[M-H]-

575.14932

248.9

[M+NH4]+

594.19042

240.2

[M+K]+

615.11976

243.3

[M+H-H2O]+

559.15386

222.4

[M+HCOO]-

621.15480

246.3

[M+CH3COO]-

635.17045

259.4

[M+Na-2H]-

597.13127

233.2

[M]+

576.15605

241.2

[M]-

576.15715

241.2

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

Nsc671812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe