PubChemLite - 1,2-dioctanoyl-3-beta-d-galactosyl-sn-glycerol (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]+	507.31638	231.4
[M+Na]+	529.29832	230.8
[M+NH4]+	524.34292	230.2
[M+K]+	545.27226	228.5
[M-H]-	505.30182	224.7
[M+Na-2H]-	527.28377	216.0
[M]+	506.30855	228.8
[M]-	506.30965	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.31638

231.4

[M+Na]+

529.29832

230.8

[M+NH4]+

524.34292

230.2

[M+K]+

545.27226

228.5

[M-H]-

505.30182

224.7

[M+Na-2H]-

527.28377

216.0

[M]+

506.30855

228.8

[M]-

506.30965

228.8

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

1,2-dioctanoyl-3-beta-d-galactosyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe