PubChemLite - Nsc623663 (C28H30O10S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C3C(COC(O3)C4=CC=CC=C4)OC(C2OS(=O)(=O)C5=CC=C(C=C5)C)OC

InChI

InChI=1S/C28H30O10S2/c1-18-9-13-21(14-10-18)39(29,30)37-25-24-23(17-34-27(36-24)20-7-5-4-6-8-20)35-28(33-3)26(25)38-40(31,32)22-15-11-19(2)12-16-22/h4-16,23-28H,17H2,1-3H3

InChIKey

MPNMHFPNHIKNOA-UHFFFAOYSA-N

Compound name

[6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

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]+	591.13533	230.7
[M+Na]+	613.11727	234.3
[M-H]-	589.12077	243.7
[M+NH4]+	608.16187	230.1
[M+K]+	629.09121	236.0
[M+H-H2O]+	573.12531	221.0
[M+HCOO]-	635.12625	233.7
[M+CH3COO]-	649.14190	251.4
[M+Na-2H]-	611.10272	235.8
[M]+	590.12750	237.8
[M]-	590.12860	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.13533

230.7

[M+Na]+

613.11727

234.3

[M-H]-

589.12077

243.7

[M+NH4]+

608.16187

230.1

[M+K]+

629.09121

236.0

[M+H-H2O]+

573.12531

221.0

[M+HCOO]-

635.12625

233.7

[M+CH3COO]-

649.14190

251.4

[M+Na-2H]-

611.10272

235.8

[M]+

590.12750

237.8

[M]-

590.12860

237.8

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

Nsc623663

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe