Chebi:90453 (C25H46O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC

InChI

InChI=1S/C25H46O10/c1-3-5-7-9-11-13-20(27)32-16-18(34-21(28)14-12-10-8-6-4-2)17-33-25-24(31)23(30)22(29)19(15-26)35-25/h18-19,22-26,29-31H,3-17H2,1-2H3/t18-,19-,22+,23+,24-,25-/m1/s1

InChIKey

UWAHGIGEXYIXRH-IPMCVVNUSA-N

Compound name

[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octanoate

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]+	507.316376	223.4
[M+Na]+	529.298318	229.1
[M-H]-	505.301824	221.9
[M+NH4]+	524.342923	226.5
[M+K]+	545.272258	221.1
[M+H-H2O]+	489.306360	215.2
[M+HCOO]-	551.307301	237.2
[M+CH3COO]-	565.322951	236.9
[M+Na-2H]-	527.283766	214.9
[M]+	506.30855142	223.0
[M]-	506.30964858	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.316376

223.4

[M+Na]+

529.298318

229.1

[M-H]-

505.301824

221.9

[M+NH4]+

524.342923

226.5

[M+K]+

545.272258

221.1

[M+H-H2O]+

489.306360

215.2

[M+HCOO]-

551.307301

237.2

[M+CH3COO]-

565.322951

236.9

[M+Na-2H]-

527.283766

214.9

[M]+

506.30855142

223.0

[M]-

506.30964858

223.0

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

Chebi:90453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe