PubChemLite - Ns00117040 (C21H34O7)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(=CCCC(=CCOC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C)C)C

InChI

InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/t16-,17-,18+,19-,21?/m0/s1

InChIKey

GNEHABOQLSVVFN-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)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]+	399.23772	198.4
[M+Na]+	421.21966	199.4
[M-H]-	397.22316	195.3
[M+NH4]+	416.26426	205.5
[M+K]+	437.19360	196.9
[M+H-H2O]+	381.22770	192.2
[M+HCOO]-	443.22864	205.8
[M+CH3COO]-	457.24429	217.7
[M+Na-2H]-	419.20511	189.6
[M]+	398.22989	197.8
[M]-	398.23099	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.23772

198.4

[M+Na]+

421.21966

199.4

[M-H]-

397.22316

195.3

[M+NH4]+

416.26426

205.5

[M+K]+

437.19360

196.9

[M+H-H2O]+

381.22770

192.2

[M+HCOO]-

443.22864

205.8

[M+CH3COO]-

457.24429

217.7

[M+Na-2H]-

419.20511

189.6

[M]+

398.22989

197.8

[M]-

398.23099

197.8

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

Ns00117040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe