PubChemLite - Nsc667725 (C28H29ClN4O9S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29ClN4O9S/c1-13-21(11-30)28(43)33(14(2)23(13)32-31-20-9-7-19(29)8-10-20)27-26(41-18(6)37)25(40-17(5)36)24(39-16(4)35)22(42-27)12-38-15(3)34/h7-10,22,24-27H,12H2,1-6H3

InChIKey

HWYDUVYOBCHLGP-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[3-[(4-chlorophenyl)diazenyl]-5-cyano-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]+	633.14168	244.9
[M+Na]+	655.12362	251.7
[M-H]-	631.12712	254.1
[M+NH4]+	650.16822	245.3
[M+K]+	671.09756	250.8
[M+H-H2O]+	615.13166	229.1
[M+HCOO]-	677.13260	250.6
[M+CH3COO]-	691.14825	276.7
[M+Na-2H]-	653.10907	237.7
[M]+	632.13385	252.2
[M]-	632.13495	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.14168

244.9

[M+Na]+

655.12362

251.7

[M-H]-

631.12712

254.1

[M+NH4]+

650.16822

245.3

[M+K]+

671.09756

250.8

[M+H-H2O]+

615.13166

229.1

[M+HCOO]-

677.13260

250.6

[M+CH3COO]-

691.14825

276.7

[M+Na-2H]-

653.10907

237.7

[M]+

632.13385

252.2

[M]-

632.13495

252.2

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

Nsc667725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe