PubChemLite - Nsc693219 (C33H48N2O22S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)N3C(C(NC3=S)C(C(C(CO)O)O)O)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C33H48N2O22S/c1-11(37)48-9-20-25(51-13(3)39)27(53-15(5)41)29(55-17(7)43)32(57-20)49-10-19-24(50-12(2)38)26(52-14(4)40)28(54-16(6)42)31(56-19)35-30(47)21(34-33(35)58)23(46)22(45)18(44)8-36/h18-32,36,44-47H,8-10H2,1-7H3,(H,34,58)

InChIKey

ABCCVUMPKHDYBB-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[[3,4,5-triacetyloxy-6-[5-hydroxy-2-sulfanylidene-4-(1,2,3,4-tetrahydroxybutyl)imidazolidin-1-yl]oxan-2-yl]methoxy]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]+	857.24922	259.0
[M+Na]+	879.23116	255.9
[M-H]-	855.23466	260.1
[M+NH4]+	874.27576	259.1
[M+K]+	895.20510	249.7
[M+H-H2O]+	839.23920	247.0
[M+HCOO]-	901.24014	260.3
[M+CH3COO]-	915.25579	263.7
[M+Na-2H]-	877.21661	279.7
[M]+	856.24139	270.4
[M]-	856.24249	270.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.24922

259.0

[M+Na]+

879.23116

255.9

[M-H]-

855.23466

260.1

[M+NH4]+

874.27576

259.1

[M+K]+

895.20510

249.7

[M+H-H2O]+

839.23920

247.0

[M+HCOO]-

901.24014

260.3

[M+CH3COO]-

915.25579

263.7

[M+Na-2H]-

877.21661

279.7

[M]+

856.24139

270.4

[M]-

856.24249

270.4

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

Nsc693219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe