PubChemLite - Ns00117679 (C21H34O8)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3C[C@H]1[C@H](CC[C@]2(C3(C)C)O)COC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H34O8/c1-19(2)11-5-6-20(3)12(8-11)10(4-7-21(19,20)27)9-28-18-15(24)13(22)14(23)16(29-18)17(25)26/h10-16,18,22-24,27H,4-9H2,1-3H3,(H,25,26)/t10-,11-,12+,13+,14+,15-,16+,18?,20+,21-/m1/s1

InChIKey

SOAWPLUCMRWYQW-WFOPRKHUSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyl-4-tricyclo[5.3.1.03,8]undecanyl]methoxy]oxane-2-carboxylic acid

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]+	415.23265	196.0
[M+Na]+	437.21459	197.9
[M-H]-	413.21809	190.7
[M+NH4]+	432.25919	212.1
[M+K]+	453.18853	196.8
[M+H-H2O]+	397.22263	190.5
[M+HCOO]-	459.22357	190.2
[M+CH3COO]-	473.23922	224.1
[M+Na-2H]-	435.20004	199.9
[M]+	414.22482	195.4
[M]-	414.22592	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.23265

196.0

[M+Na]+

437.21459

197.9

[M-H]-

413.21809

190.7

[M+NH4]+

432.25919

212.1

[M+K]+

453.18853

196.8

[M+H-H2O]+

397.22263

190.5

[M+HCOO]-

459.22357

190.2

[M+CH3COO]-

473.23922

224.1

[M+Na-2H]-

435.20004

199.9

[M]+

414.22482

195.4

[M]-

414.22592

195.4

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

Ns00117679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe