CID 92136204

Chebi:90457

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]+ 669.369216 248.2
[M+Na]+ 691.351158 247.5
[M-H]- 667.354664 254.6
[M+NH4]+ 686.395763 254.0
[M+K]+ 707.325098 242.4
[M+H-H2O]+ 651.359200 237.0
[M+HCOO]- 713.360141 268.4
[M+CH3COO]- 727.375791 265.3
[M+Na-2H]- 689.336606 271.7
[M]+ 668.36139142 249.0
[M]- 668.36248858 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.