CID 92136204

3-[alpha-d-galactosyl-(1->6)-beta-d-galactosyl]-1,2-dioctoanoyl-sn-glycerol

Structural Information

Molecular Formula
C31H56O15
SMILES
CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C31H56O15/c1-3-5-7-9-11-13-22(33)41-16-19(44-23(34)14-12-10-8-6-4-2)17-42-30-29(40)27(38)25(36)21(46-30)18-43-31-28(39)26(37)24(35)20(15-32)45-31/h19-21,24-32,35-40H,3-18H2,1-2H3/t19-,20-,21-,24+,25+,26+,27+,28-,29-,30-,31+/m1/s1
InChIKey
VJRNLEJCPYFBMF-RXODWZMSSA-N
Compound name
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.36194 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.36922 248.2
[M+Na]+ 691.35116 247.5
[M-H]- 667.35466 254.6
[M+NH4]+ 686.39576 254.0
[M+K]+ 707.32510 242.4
[M+H-H2O]+ 651.35920 237.0
[M+HCOO]- 713.36014 268.4
[M+CH3COO]- 727.37579 265.3
[M+Na-2H]- 689.33661 271.7
[M]+ 668.36139 249.0
[M]- 668.36249 249.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.