PubChemLite - Cymal-5 (C23H42O11)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

InChI

InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1

InChIKey

RVTGFZGNOSKUDA-ZNGNCRBCSA-N

Compound name

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(5-cyclohexylpentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	495.27998	217.4
[M+Na]+	517.26192	214.5
[M-H]-	493.26542	216.6
[M+NH4]+	512.30652	216.5
[M+K]+	533.23586	214.7
[M+H-H2O]+	477.26996	208.8
[M+HCOO]-	539.27090	216.2
[M+CH3COO]-	553.28655	230.4
[M+Na-2H]-	515.24737	210.0
[M]+	494.27215	212.8
[M]-	494.27325	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.27998

217.4

[M+Na]+

517.26192

214.5

[M-H]-

493.26542

216.6

[M+NH4]+

512.30652

216.5

[M+K]+

533.23586

214.7

[M+H-H2O]+

477.26996

208.8

[M+HCOO]-

539.27090

216.2

[M+CH3COO]-

553.28655

230.4

[M+Na-2H]-

515.24737

210.0

[M]+

494.27215

212.8

[M]-

494.27325

212.8

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

Cymal-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe