PubChemLite - Monogalactosyl-diacylglycerol (C38H72O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1

InChIKey

FIJGNIAJTZSERN-DQQGJSMTSA-N

Compound name

[(2S)-1-tridecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] 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]+	689.51988	271.2
[M+Na]+	711.50182	272.4
[M-H]-	687.50532	262.6
[M+NH4]+	706.54642	271.8
[M+K]+	727.47576	273.3
[M+H-H2O]+	671.50986	271.2
[M+HCOO]-	733.51080	277.4
[M+CH3COO]-	747.52645	272.7
[M+Na-2H]-	709.48727	251.0
[M]+	688.51205	268.7
[M]-	688.51315	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.51988

271.2

[M+Na]+

711.50182

272.4

[M-H]-

687.50532

262.6

[M+NH4]+

706.54642

271.8

[M+K]+

727.47576

273.3

[M+H-H2O]+

671.50986

271.2

[M+HCOO]-

733.51080

277.4

[M+CH3COO]-

747.52645

272.7

[M+Na-2H]-

709.48727

251.0

[M]+

688.51205

268.7

[M]-

688.51315

268.7

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

Monogalactosyl-diacylglycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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