PubChemLite - 1355682-33-5 (C24H44O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O

InChI

InChI=1S/C24H44O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h15,17,20-22,24-26H,2-14,16,18-19H2,1H3,(H,27,28)/b17-15+/t20-,21+,22+,24+/m0/s1

InChIKey

VXOVWFJOWNESCS-PGYXGQNHSA-N

Compound name

(E)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadec-2-enoic 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]+	429.32106	211.7
[M+Na]+	451.30300	211.0
[M-H]-	427.30650	208.7
[M+NH4]+	446.34760	218.3
[M+K]+	467.27694	207.2
[M+H-H2O]+	411.31104	203.8
[M+HCOO]-	473.31198	222.0
[M+CH3COO]-	487.32763	224.6
[M+Na-2H]-	449.28845	205.9
[M]+	428.31323	215.6
[M]-	428.31433	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.32106

211.7

[M+Na]+

451.30300

211.0

[M-H]-

427.30650

208.7

[M+NH4]+

446.34760

218.3

[M+K]+

467.27694

207.2

[M+H-H2O]+

411.31104

203.8

[M+HCOO]-

473.31198

222.0

[M+CH3COO]-

487.32763

224.6

[M+Na-2H]-

449.28845

205.9

[M]+

428.31323

215.6

[M]-

428.31433

215.6

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

1355682-33-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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