PubChemLite - Dokdolipid b (C24H44O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CCCCCCCCCCCCCC(=O)C)CC(=O)O)O)O)O

InChI

InChI=1S/C24H44O8/c1-17(25)14-12-10-8-6-4-3-5-7-9-11-13-15-19(16-20(26)27)32-24-23(30)22(29)21(28)18(2)31-24/h18-19,21-24,28-30H,3-16H2,1-2H3,(H,26,27)/t18-,19+,21-,22+,23+,24-/m0/s1

InChIKey

MEAJUUJYPAPHKC-GAKIFIAFSA-N

Compound name

(3R)-17-oxo-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecanoic 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]+	461.31090	215.8
[M+Na]+	483.29284	214.6
[M-H]-	459.29634	211.8
[M+NH4]+	478.33744	214.3
[M+K]+	499.26678	212.9
[M+H-H2O]+	443.30088	208.3
[M+HCOO]-	505.30182	226.8
[M+CH3COO]-	519.31747	230.8
[M+Na-2H]-	481.27829	207.1
[M]+	460.30307	220.0
[M]-	460.30417	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.31090

215.8

[M+Na]+

483.29284

214.6

[M-H]-

459.29634

211.8

[M+NH4]+

478.33744

214.3

[M+K]+

499.26678

212.9

[M+H-H2O]+

443.30088

208.3

[M+HCOO]-

505.30182

226.8

[M+CH3COO]-

519.31747

230.8

[M+Na-2H]-

481.27829

207.1

[M]+

460.30307

220.0

[M]-

460.30417

220.0

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

Dokdolipid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe