PubChemLite - 1355682-60-8 (C22H42O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H42O7/c1-16(28-22-20(25)15-19(24)17(2)29-22)12-10-8-6-4-3-5-7-9-11-13-18(23)14-21(26)27/h16-20,22-25H,3-15H2,1-2H3,(H,26,27)/t16-,17+,18-,19-,20-,22-/m1/s1

InChIKey

QQIOQZRDFXAPQI-IGKFWFGWSA-N

Compound name

(3R,15R)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhexadecanoic 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]+	419.30034	207.4
[M+Na]+	441.28228	206.1
[M-H]-	417.28578	203.4
[M+NH4]+	436.32688	213.4
[M+K]+	457.25622	204.5
[M+H-H2O]+	401.29032	200.0
[M+HCOO]-	463.29126	214.8
[M+CH3COO]-	477.30691	222.0
[M+Na-2H]-	439.26773	199.8
[M]+	418.29251	209.6
[M]-	418.29361	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.30034

207.4

[M+Na]+

441.28228

206.1

[M-H]-

417.28578

203.4

[M+NH4]+

436.32688

213.4

[M+K]+

457.25622

204.5

[M+H-H2O]+

401.29032

200.0

[M+HCOO]-

463.29126

214.8

[M+CH3COO]-

477.30691

222.0

[M+Na-2H]-

439.26773

199.8

[M]+

418.29251

209.6

[M]-

418.29361

209.6

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

1355682-60-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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