PubChemLite - Dokdolipid a (C24H46O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H46O8/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/h17-19,21-25,28-30H,3-16H2,1-2H3,(H,26,27)/t17-,18+,19-,21+,22-,23-,24+/m1/s1

InChIKey

HBVOFRPVBQZAOZ-YCMGUTOWSA-N

Compound name

(3R,17R)-17-hydroxy-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]+	463.32655	217.7
[M+Na]+	485.30849	215.7
[M-H]-	461.31199	212.2
[M+NH4]+	480.35309	221.3
[M+K]+	501.28243	213.8
[M+H-H2O]+	445.31653	210.2
[M+HCOO]-	507.31747	223.0
[M+CH3COO]-	521.33312	229.4
[M+Na-2H]-	483.29394	208.3
[M]+	462.31872	220.7
[M]-	462.31982	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32655

217.7

[M+Na]+

485.30849

215.7

[M-H]-

461.31199

212.2

[M+NH4]+

480.35309

221.3

[M+K]+

501.28243

213.8

[M+H-H2O]+

445.31653

210.2

[M+HCOO]-

507.31747

223.0

[M+CH3COO]-

521.33312

229.4

[M+Na-2H]-

483.29394

208.3

[M]+

462.31872

220.7

[M]-

462.31982

220.7

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

Dokdolipid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe