CID 171120432

Liamocin b2

Structural Information

Molecular Formula
C48H88O19
SMILES
CCCCCC(CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)OC(=O)C)O)O)O)O
InChI
InChI=1S/C48H88O19/c1-6-10-14-18-33(51)22-34(52)25-44(58)65-37(19-15-11-7-2)23-35(53)26-45(59)66-38(20-16-12-8-3)24-36(54)27-46(60)67-39(21-17-13-9-4)28-40(64-32(5)50)29-43(57)63-31-42(56)48(62)47(61)41(55)30-49/h33-42,47-49,51-56,61-62H,6-31H2,1-5H3/t33?,34?,35?,36?,37?,38?,39?,40?,41-,42-,47-,48-/m1/s1
InChIKey
SOGLLJQMDVDVFY-DABPNMDRSA-N
Compound name
[1-[1-[3-acetyloxy-1-oxo-1-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]decan-5-yl]oxy-3-hydroxy-1-oxodecan-5-yl]oxy-3-hydroxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.592 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.59928 274.8
[M+Na]+ 991.58122 270.4
[M-H]- 967.58472 336.9
[M+NH4]+ 986.62582 346.5
[M+K]+ 1007.5552 260.2
[M+H-H2O]+ 951.58926 255.1
[M+HCOO]- 1013.5902 284.9
[M+CH3COO]- 1027.6059 305.9
[M+Na-2H]- 989.56667 305.7
[M]+ 968.59145 294.5
[M]- 968.59255 294.5
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.