PubChemLite - Nsc667741 (C30H34N2O11S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S)C#N)C3=CC=C(C=C3)OC)C(=O)C

InChI

InChI=1S/C30H34N2O11S/c1-14-24(15(2)33)25(20-8-10-21(38-7)11-9-20)22(12-31)30(44)32(14)29-28(42-19(6)37)27(41-18(5)36)26(40-17(4)35)23(43-29)13-39-16(3)34/h8-11,23,25-29,44H,13H2,1-7H3

InChIKey

GBZRSUBGIAAIIR-UHFFFAOYSA-N

Compound name

[6-[3-acetyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-4H-pyridin-1-yl]-3,4,5-triacetyloxyoxan-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]+	631.19563	238.8
[M+Na]+	653.17757	243.1
[M-H]-	629.18107	245.1
[M+NH4]+	648.22217	237.4
[M+K]+	669.15151	244.4
[M+H-H2O]+	613.18561	223.2
[M+HCOO]-	675.18655	241.8
[M+CH3COO]-	689.20220	272.2
[M+Na-2H]-	651.16302	229.0
[M]+	630.18780	244.5
[M]-	630.18890	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.19563

238.8

[M+Na]+

653.17757

243.1

[M-H]-

629.18107

245.1

[M+NH4]+

648.22217

237.4

[M+K]+

669.15151

244.4

[M+H-H2O]+

613.18561

223.2

[M+HCOO]-

675.18655

241.8

[M+CH3COO]-

689.20220

272.2

[M+Na-2H]-

651.16302

229.0

[M]+

630.18780

244.5

[M]-

630.18890

244.5

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

Nsc667741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe