CID 168010332

Bartoloside a-29-yl palmitate

Structural Information

Molecular Formula
C52H93ClO8
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCC(CCCCCC)Cl)O
InChI
InChI=1S/C52H93ClO8/c1-4-7-10-13-14-15-16-17-18-19-20-22-31-38-49(56)60-44(35-28-21-11-8-5-2)36-29-23-25-32-42-39-46(54)45(37-30-24-27-34-43(53)33-26-12-9-6-3)48(40-42)61-52-51(58)50(57)47(55)41-59-52/h39-40,43-44,47,50-52,54-55,57-58H,4-38,41H2,1-3H3/t43?,44?,47-,50+,51-,52+/m1/s1
InChIKey
OCLQGYIXCJLLOX-WHPXEBKDSA-N
Compound name
1-[4-(6-chlorododecyl)-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]tridecan-6-yl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.6559 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.66318 298.6
[M+Na]+ 903.64512 300.9
[M-H]- 879.64862 286.0
[M+NH4]+ 898.68972 299.0
[M+K]+ 919.61906 305.4
[M+H-H2O]+ 863.65316 299.2
[M+HCOO]- 925.65410 305.2
[M+CH3COO]- 939.66975 308.8
[M+Na-2H]- 901.63057 276.3
[M]+ 880.65535 298.8
[M]- 880.65645 298.8
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.