PubChemLite - 1355683-53-2 (C21H36O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H36O11/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/h6,8,11-15,17-24,26-28H,3-5,7,9-10H2,1-2H3/b8-6+/t11-,12+,13-,14-,15-,17-,18+,19-,20-,21+/m1/s1

InChIKey

USHOVWZTBFBUPQ-AHQKKNCYSA-N

Compound name

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

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]+	465.23305	209.0
[M+Na]+	487.21499	208.6
[M-H]-	463.21849	207.2
[M+NH4]+	482.25959	210.4
[M+K]+	503.18893	209.3
[M+H-H2O]+	447.22303	201.5
[M+HCOO]-	509.22397	211.6
[M+CH3COO]-	523.23962	226.6
[M+Na-2H]-	485.20044	201.6
[M]+	464.22522	208.8
[M]-	464.22632	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.23305

209.0

[M+Na]+

487.21499

208.6

[M-H]-

463.21849

207.2

[M+NH4]+

482.25959

210.4

[M+K]+

503.18893

209.3

[M+H-H2O]+

447.22303

201.5

[M+HCOO]-

509.22397

211.6

[M+CH3COO]-

523.23962

226.6

[M+Na-2H]-

485.20044

201.6

[M]+

464.22522

208.8

[M]-

464.22632

208.8

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

1355683-53-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe