PubChemLite - [2-[(e)-hex-3-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate (C33H58O15)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)C/C=C/CC

InChI

InChI=1S/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h6,13,21-23,26-34,37-42H,3-5,7-12,14-20H2,1-2H3/b13-6+

InChIKey

WMXPZMBCAXYUAO-AWNIVKPZSA-N

Compound name

[2-[(E)-hex-3-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate

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]+	695.38484	252.1
[M+Na]+	717.36678	251.4
[M-H]-	693.37028	258.9
[M+NH4]+	712.41138	258.5
[M+K]+	733.34072	246.0
[M+H-H2O]+	677.37482	240.7
[M+HCOO]-	739.37576	272.7
[M+CH3COO]-	753.39141	269.8
[M+Na-2H]-	715.35223	275.7
[M]+	694.37701	253.1
[M]-	694.37811	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.38484

252.1

[M+Na]+

717.36678

251.4

[M-H]-

693.37028

258.9

[M+NH4]+

712.41138

258.5

[M+K]+

733.34072

246.0

[M+H-H2O]+

677.37482

240.7

[M+HCOO]-

739.37576

272.7

[M+CH3COO]-

753.39141

269.8

[M+Na-2H]-

715.35223

275.7

[M]+

694.37701

253.1

[M]-

694.37811

253.1

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

[2-[(e)-hex-3-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe