PubChemLite - 88110-55-8 (C27H48O9)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C27H48O9/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/h6-7,9-10,21-22,24-29,31-33H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1

InChIKey

LBHUIJRTHBBWHP-GRVKTFRUSA-N

Compound name

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

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]+	517.33711	229.1
[M+Na]+	539.31905	226.5
[M-H]-	515.32255	220.5
[M+NH4]+	534.36365	223.2
[M+K]+	555.29299	223.1
[M+H-H2O]+	499.32709	220.9
[M+HCOO]-	561.32803	239.0
[M+CH3COO]-	575.34368	236.3
[M+Na-2H]-	537.30450	220.0
[M]+	516.32928	222.2
[M]-	516.33038	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.33711

229.1

[M+Na]+

539.31905

226.5

[M-H]-

515.32255

220.5

[M+NH4]+

534.36365

223.2

[M+K]+

555.29299

223.1

[M+H-H2O]+

499.32709

220.9

[M+HCOO]-

561.32803

239.0

[M+CH3COO]-

575.34368

236.3

[M+Na-2H]-

537.30450

220.0

[M]+

516.32928

222.2

[M]-

516.33038

222.2

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

88110-55-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe