Ns00117501 (C21H34O8)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CO)/C)/CC/C=C(\C)/COC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

InChI

InChI=1S/C21H34O8/c1-13(6-4-8-14(2)10-11-22)7-5-9-15(3)12-28-21-18(25)16(23)17(24)19(29-21)20(26)27/h6,9-10,16-19,21-25H,4-5,7-8,11-12H2,1-3H3,(H,26,27)/b13-6+,14-10+,15-9+/t16-,17-,18+,19-,21?/m0/s1

InChIKey

LJYACKYHFNLLNS-XNBWETQDSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-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]+	415.232646	201.0
[M+Na]+	437.214588	201.3
[M-H]-	413.218094	196.5
[M+NH4]+	432.259193	206.5
[M+K]+	453.188528	198.8
[M+H-H2O]+	397.222630	194.7
[M+HCOO]-	459.223571	207.1
[M+CH3COO]-	473.239221	218.1
[M+Na-2H]-	435.200036	192.0
[M]+	414.22482142	200.0
[M]-	414.22591858	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.232646

201.0

[M+Na]+

437.214588

201.3

[M-H]-

413.218094

196.5

[M+NH4]+

432.259193

206.5

[M+K]+

453.188528

198.8

[M+H-H2O]+

397.222630

194.7

[M+HCOO]-

459.223571

207.1

[M+CH3COO]-

473.239221

218.1

[M+Na-2H]-

435.200036

192.0

[M]+

414.22482142

200.0

[M]-

414.22591858

200.0

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

Ns00117501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe