PubChemLite - Sporulositol a (C21H38O6)

Structural Information

Molecular Formula

SMILES

CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CO[C@H]([C@@H](CO)O)[C@@H]([C@@H](CO)O)O

InChI

InChI=1S/C21H38O6/c1-13-6-7-17-20(2,3)8-5-9-21(17,4)14(13)12-27-19(16(25)11-23)18(26)15(24)10-22/h15-19,22-26H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,21-/m1/s1

InChIKey

JFVKCNLEGFIHNP-WDMXLXEJSA-N

Compound name

(2R,3R,4R,5R)-4-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]hexane-1,2,3,5,6-pentol

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]+	387.27413	196.1
[M+Na]+	409.25607	196.7
[M-H]-	385.25957	191.6
[M+NH4]+	404.30067	209.0
[M+K]+	425.23001	194.9
[M+H-H2O]+	369.26411	192.5
[M+HCOO]-	431.26505	199.9
[M+CH3COO]-	445.28070	213.8
[M+Na-2H]-	407.24152	191.6
[M]+	386.26630	192.6
[M]-	386.26740	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.27413

196.1

[M+Na]+

409.25607

196.7

[M-H]-

385.25957

191.6

[M+NH4]+

404.30067

209.0

[M+K]+

425.23001

194.9

[M+H-H2O]+

369.26411

192.5

[M+HCOO]-

431.26505

199.9

[M+CH3COO]-

445.28070

213.8

[M+Na-2H]-

407.24152

191.6

[M]+

386.26630

192.6

[M]-

386.26740

192.6

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

Sporulositol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe