PubChemLite - 1355682-87-9 (C25H48O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H48O7/c1-20-22(27)19-23(28)25(32-20)31-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21(26)18-24(29)30/h20-23,25-28H,2-19H2,1H3,(H,29,30)/t20-,21+,22+,23+,25+/m0/s1

InChIKey

HRSIKXSIYLWWRZ-BKXWLNCVSA-N

Compound name

(3R)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonadecanoic 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]+	461.34728	219.8
[M+Na]+	483.32922	217.3
[M-H]-	459.33272	215.1
[M+NH4]+	478.37382	224.1
[M+K]+	499.30316	214.5
[M+H-H2O]+	443.33726	211.7
[M+HCOO]-	505.33820	227.2
[M+CH3COO]-	519.35385	229.7
[M+Na-2H]-	481.31467	212.0
[M]+	460.33945	223.7
[M]-	460.34055	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.34728

219.8

[M+Na]+

483.32922

217.3

[M-H]-

459.33272

215.1

[M+NH4]+

478.37382

224.1

[M+K]+

499.30316

214.5

[M+H-H2O]+

443.33726

211.7

[M+HCOO]-

505.33820

227.2

[M+CH3COO]-

519.35385

229.7

[M+Na-2H]-

481.31467

212.0

[M]+

460.33945

223.7

[M]-

460.34055

223.7

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

1355682-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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