PubChemLite - D-glucitol, 2,5-anhydro-1-deoxy-1-[[10-(pentadecyloxy)decyl]sulfonyl]- (C31H62O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCOCCCCCCCCCCS(=O)(=O)C[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O

InChI

InChI=1S/C31H62O7S/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-37-24-21-18-15-12-13-16-19-22-25-39(35,36)27-29-31(34)30(33)28(26-32)38-29/h28-34H,2-27H2,1H3/t28-,29+,30-,31-/m1/s1

InChIKey

HVIAZPFNZWVDCB-YXOGWZJSSA-N

Compound name

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(10-pentadecoxydecylsulfonylmethyl)oxolane-3,4-diol

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]+	579.42891	247.8
[M+Na]+	601.41085	244.4
[M-H]-	577.41435	235.5
[M+NH4]+	596.45545	246.2
[M+K]+	617.38479	238.9
[M+H-H2O]+	561.41889	240.0
[M+HCOO]-	623.41983	264.7
[M+CH3COO]-	637.43548	249.8
[M+Na-2H]-	599.39630	239.1
[M]+	578.42108	250.4
[M]-	578.42218	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.42891

247.8

[M+Na]+

601.41085

244.4

[M-H]-

577.41435

235.5

[M+NH4]+

596.45545

246.2

[M+K]+

617.38479

238.9

[M+H-H2O]+

561.41889

240.0

[M+HCOO]-

623.41983

264.7

[M+CH3COO]-

637.43548

249.8

[M+Na-2H]-

599.39630

239.1

[M]+

578.42108

250.4

[M]-

578.42218

250.4

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

D-glucitol, 2,5-anhydro-1-deoxy-1-[[10-(pentadecyloxy)decyl]sulfonyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe