115075-59-7 (C19H26O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1

InChIKey

ABOLXXZAJIAUGR-JPMMFUSZSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic 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]+	383.170056	187.3
[M+Na]+	405.151998	190.0
[M-H]-	381.155504	188.8
[M+NH4]+	400.196603	194.6
[M+K]+	421.125938	190.1
[M+H-H2O]+	365.160040	180.3
[M+HCOO]-	427.160981	196.6
[M+CH3COO]-	441.176631	214.6
[M+Na-2H]-	403.137446	181.5
[M]+	382.16223142	187.0
[M]-	382.16332858	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.170056

187.3

[M+Na]+

405.151998

190.0

[M-H]-

381.155504

188.8

[M+NH4]+

400.196603

194.6

[M+K]+

421.125938

190.1

[M+H-H2O]+

365.160040

180.3

[M+HCOO]-

427.160981

196.6

[M+CH3COO]-

441.176631

214.6

[M+Na-2H]-

403.137446

181.5

[M]+

382.16223142

187.0

[M]-

382.16332858

187.0

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

115075-59-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe