PubChemLite - Nsc667723 (C29H32N4O9S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N=NC2=C(N(C(=S)C(=C2C)C#N)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C29H32N4O9S/c1-14-8-10-21(11-9-14)31-32-24-15(2)22(12-30)29(43)33(16(24)3)28-27(41-20(7)37)26(40-19(6)36)25(39-18(5)35)23(42-28)13-38-17(4)34/h8-11,23,25-28H,13H2,1-7H3

InChIKey

HIPFSHCFKBXOCU-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[5-cyano-2,4-dimethyl-3-[(4-methylphenyl)diazenyl]-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]+	613.19628	244.9
[M+Na]+	635.17822	250.5
[M-H]-	611.18172	253.6
[M+NH4]+	630.22282	244.8
[M+K]+	651.15216	250.5
[M+H-H2O]+	595.18626	227.6
[M+HCOO]-	657.18720	253.8
[M+CH3COO]-	671.20285	276.6
[M+Na-2H]-	633.16367	237.2
[M]+	612.18845	250.1
[M]-	612.18955	250.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.19628

244.9

[M+Na]+

635.17822

250.5

[M-H]-

611.18172

253.6

[M+NH4]+

630.22282

244.8

[M+K]+

651.15216

250.5

[M+H-H2O]+

595.18626

227.6

[M+HCOO]-

657.18720

253.8

[M+CH3COO]-

671.20285

276.6

[M+Na-2H]-

633.16367

237.2

[M]+

612.18845

250.1

[M]-

612.18955

250.1

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

Nsc667723

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe