PubChemLite - (2s)-1-o-palmitoyl-3-o-beta-d-galactopyranosylglycerol (C25H48O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h19-20,22-27,29-31H,2-18H2,1H3/t19-,20-,22+,23+,24?,25-/m1/s1

InChIKey

DWKQIHQQZYILDB-KIQYXBSXSA-N

Compound name

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

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]+	493.33711	223.1
[M+Na]+	515.31905	220.6
[M-H]-	491.32255	217.3
[M+NH4]+	510.36365	220.8
[M+K]+	531.29299	218.8
[M+H-H2O]+	475.32709	214.9
[M+HCOO]-	537.32803	236.1
[M+CH3COO]-	551.34368	232.9
[M+Na-2H]-	513.30450	214.8
[M]+	492.32928	228.4
[M]-	492.33038	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.33711

223.1

[M+Na]+

515.31905

220.6

[M-H]-

491.32255

217.3

[M+NH4]+

510.36365

220.8

[M+K]+

531.29299

218.8

[M+H-H2O]+

475.32709

214.9

[M+HCOO]-

537.32803

236.1

[M+CH3COO]-

551.34368

232.9

[M+Na-2H]-

513.30450

214.8

[M]+

492.32928

228.4

[M]-

492.33038

228.4

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

(2s)-1-o-palmitoyl-3-o-beta-d-galactopyranosylglycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe