PubChemLite - 33428-71-6 (C26H34O15S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COS(=O)(=O)C4=CC=C(C=C4)C)O)O)CO)O)O)O

InChI

InChI=1S/C26H34O15S2/c1-14-3-7-16(8-4-14)42(33,34)37-11-18-20(28)22(30)23(31)25(39-18)41-26(13-27)24(32)21(29)19(40-26)12-38-43(35,36)17-9-5-15(2)6-10-17/h3-10,18-25,27-32H,11-13H2,1-2H3

InChIKey

ZANMDUISABKYSI-UHFFFAOYSA-N

Compound name

[6-[3,4-dihydroxy-2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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]+	651.14118	229.1
[M+Na]+	673.12312	237.4
[M-H]-	649.12662	228.9
[M+NH4]+	668.16772	232.5
[M+K]+	689.09706	230.1
[M+H-H2O]+	633.13116	218.9
[M+HCOO]-	695.13210	234.5
[M+CH3COO]-	709.14775	252.7
[M+Na-2H]-	671.10857	246.5
[M]+	650.13335	242.4
[M]-	650.13445	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.14118

229.1

[M+Na]+

673.12312

237.4

[M-H]-

649.12662

228.9

[M+NH4]+

668.16772

232.5

[M+K]+

689.09706

230.1

[M+H-H2O]+

633.13116

218.9

[M+HCOO]-

695.13210

234.5

[M+CH3COO]-

709.14775

252.7

[M+Na-2H]-

671.10857

246.5

[M]+

650.13335

242.4

[M]-

650.13445

242.4

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

33428-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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