CID 171118822

1-oleoyl-2-dihydrosterculoyl-3-o-alpha-d-glucosyl-sn-glycerol

Structural Information

Molecular Formula
C46H84O10
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCC2CC2CCCCCCCC
InChI
InChI=1S/C46H84O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-41(48)53-35-39(36-54-46-45(52)44(51)43(50)40(34-47)56-46)55-42(49)32-28-24-20-22-26-30-38-33-37(38)29-25-21-10-8-6-4-2/h14-15,37-40,43-47,50-52H,3-13,16-36H2,1-2H3/b15-14-/t37?,38?,39-,40-,43-,44+,45-,46+/m1/s1
InChIKey
WZIICGBTKRAGOY-BOFHXVAVSA-N
Compound name
[(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.60645 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.61373 290.9
[M+Na]+ 819.59567 293.0
[M-H]- 795.59917 280.2
[M+NH4]+ 814.64027 292.2
[M+K]+ 835.56961 295.3
[M+H-H2O]+ 779.60371 291.2
[M+HCOO]- 841.60465 298.0
[M+CH3COO]- 855.62030 291.3
[M+Na-2H]- 817.58112 270.5
[M]+ 796.60590 294.9
[M]- 796.60700 294.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.