PubChemLite - 1355681-37-6 (C21H38O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C21H38O11/c1-11(29-20-14(24)9-13(23)12(2)30-20)7-5-3-4-6-8-16(25)32-21-19(28)18(27)17(26)15(10-22)31-21/h11-15,17-24,26-28H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17-,18+,19-,20-,21+/m1/s1

InChIKey

FIYJWCMYTJADRF-WCKPANRMSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoate

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]+	467.24870	210.0
[M+Na]+	489.23064	209.2
[M-H]-	465.23414	208.1
[M+NH4]+	484.27524	211.3
[M+K]+	505.20458	210.6
[M+H-H2O]+	449.23868	202.4
[M+HCOO]-	511.23962	212.3
[M+CH3COO]-	525.25527	227.7
[M+Na-2H]-	487.21609	202.5
[M]+	466.24087	210.5
[M]-	466.24197	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24870

210.0

[M+Na]+

489.23064

209.2

[M-H]-

465.23414

208.1

[M+NH4]+

484.27524

211.3

[M+K]+

505.20458

210.6

[M+H-H2O]+

449.23868

202.4

[M+HCOO]-

511.23962

212.3

[M+CH3COO]-

525.25527

227.7

[M+Na-2H]-

487.21609

202.5

[M]+

466.24087

210.5

[M]-

466.24197

210.5

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

1355681-37-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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