PubChemLite - 1355682-66-4 (C25H48O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H48O7/c1-19(31-25-23(28)18-22(27)20(2)32-25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(26)17-24(29)30/h19-23,25-28H,3-18H2,1-2H3,(H,29,30)/t19-,20+,21-,22-,23-,25-/m1/s1

InChIKey

PRXKHETUIWVNNB-MYSWHGEBSA-N

Compound name

(3R,18R)-18-[(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	220.4
[M+Na]+	483.32922	217.7
[M-H]-	459.33272	215.7
[M+NH4]+	478.37382	224.6
[M+K]+	499.30316	215.5
[M+H-H2O]+	443.33726	212.5
[M+HCOO]-	505.33820	226.7
[M+CH3COO]-	519.35385	230.7
[M+Na-2H]-	481.31467	211.3
[M]+	460.33945	223.7
[M]-	460.34055	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.34728

220.4

[M+Na]+

483.32922

217.7

[M-H]-

459.33272

215.7

[M+NH4]+

478.37382

224.6

[M+K]+

499.30316

215.5

[M+H-H2O]+

443.33726

212.5

[M+HCOO]-

505.33820

226.7

[M+CH3COO]-

519.35385

230.7

[M+Na-2H]-

481.31467

211.3

[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.

1355682-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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