PubChemLite - Nsc667724 (C29H32N4O10S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=S)N(C(=C1N=NC2=CC=C(C=C2)OC)C)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N

InChI

InChI=1S/C29H32N4O10S/c1-14-22(12-30)29(44)33(15(2)24(14)32-31-20-8-10-21(38-7)11-9-20)28-27(42-19(6)37)26(41-18(5)36)25(40-17(4)35)23(43-28)13-39-16(3)34/h8-11,23,25-28H,13H2,1-7H3

InChIKey

ZSIXHADSQLESFO-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[5-cyano-3-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-6-sulfanylidenepyridin-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]+	629.19118	245.9
[M+Na]+	651.17312	251.0
[M-H]-	627.17662	254.4
[M+NH4]+	646.21772	245.0
[M+K]+	667.14706	251.9
[M+H-H2O]+	611.18116	228.5
[M+HCOO]-	673.18210	255.0
[M+CH3COO]-	687.19775	278.6
[M+Na-2H]-	649.15857	238.7
[M]+	628.18335	252.2
[M]-	628.18445	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.19118

245.9

[M+Na]+

651.17312

251.0

[M-H]-

627.17662

254.4

[M+NH4]+

646.21772

245.0

[M+K]+

667.14706

251.9

[M+H-H2O]+

611.18116

228.5

[M+HCOO]-

673.18210

255.0

[M+CH3COO]-

687.19775

278.6

[M+Na-2H]-

649.15857

238.7

[M]+

628.18335

252.2

[M]-

628.18445

252.2

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

Nsc667724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe