PubChemLite - Panaxcerol b (C27H46O9)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O

InChI

InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1

InChIKey

HUSISCNTLUEZCN-DTYSIQRPSA-N

Compound name

[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	515.32148	228.0
[M+Na]+	537.30342	225.8
[M-H]-	513.30692	218.8
[M+NH4]+	532.34802	221.1
[M+K]+	553.27736	221.7
[M+H-H2O]+	497.31146	219.8
[M+HCOO]-	559.31240	237.4
[M+CH3COO]-	573.32805	235.1
[M+Na-2H]-	535.28887	218.9
[M]+	514.31365	219.5
[M]-	514.31475	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.32148

228.0

[M+Na]+

537.30342

225.8

[M-H]-

513.30692

218.8

[M+NH4]+

532.34802

221.1

[M+K]+

553.27736

221.7

[M+H-H2O]+

497.31146

219.8

[M+HCOO]-

559.31240

237.4

[M+CH3COO]-

573.32805

235.1

[M+Na-2H]-

535.28887

218.9

[M]+

514.31365

219.5

[M]-

514.31475

219.5

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

Panaxcerol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe