PubChemLite - Rphdhd (C26H48O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18-,19?,20?,23-,24+,25+,26-/m0/s1

InChIKey

PPMPLIBYTIWXPG-MSJADDGSSA-N

Compound name

3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic 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]+	505.33711	226.3
[M+Na]+	527.31905	223.9
[M-H]-	503.32255	221.7
[M+NH4]+	522.36365	226.7
[M+K]+	543.29299	223.2
[M+H-H2O]+	487.32709	218.5
[M+HCOO]-	549.32803	233.8
[M+CH3COO]-	563.34368	239.1
[M+Na-2H]-	525.30450	215.8
[M]+	504.32928	222.5
[M]-	504.33038	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.33711

226.3

[M+Na]+

527.31905

223.9

[M-H]-

503.32255

221.7

[M+NH4]+

522.36365

226.7

[M+K]+

543.29299

223.2

[M+H-H2O]+

487.32709

218.5

[M+HCOO]-

549.32803

233.8

[M+CH3COO]-

563.34368

239.1

[M+Na-2H]-

525.30450

215.8

[M]+

504.32928

222.5

[M]-

504.33038

222.5

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

Rphdhd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe