CID 169544266

[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(octadecanoyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl octadecanoate

Structural Information

Molecular Formula
C48H90O13
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O[C@]2(C(C(C(O2)CO)O)O)COC(=O)CCCCCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(50)57-36-39-42(52)44(54)45(55)47(59-39)61-48(46(56)43(53)38(35-49)60-48)37-58-41(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-47,49,52-56H,3-37H2,1-2H3/t38?,39?,42?,43?,44?,45?,46?,47?,48-/m0/s1
InChIKey
FOLJTMYCYXSPFQ-URVZJKJOSA-N
Compound name
[6-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)-2-(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9779
Patents

874.6381 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.64538 306.2
[M+Na]+ 897.62732 306.3
[M-H]- 873.63082 298.0
[M+NH4]+ 892.67192 305.5
[M+K]+ 913.60126 308.6
[M+H-H2O]+ 857.63536 306.0
[M+HCOO]- 919.63630 315.0
[M+CH3COO]- 933.65195 301.9
[M+Na-2H]- 895.61277 280.5
[M]+ 874.63755 304.7
[M]- 874.63865 304.7
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.