CID 102203990

Liamocin b1

Structural Information

Molecular Formula
C46H86O18
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)O)O)O)O)O
InChI
InChI=1S/C46H86O18/c1-5-9-13-17-31(48)21-32(49)26-42(56)62-37(19-15-11-7-3)23-34(51)28-44(58)64-38(20-16-12-8-4)24-35(52)27-43(57)63-36(18-14-10-6-2)22-33(50)25-41(55)61-30-40(54)46(60)45(59)39(53)29-47/h31-40,45-54,59-60H,5-30H2,1-4H3/t31?,32?,33?,34?,35?,36?,37?,38?,39-,40-,45-,46-/m1/s1
InChIKey
AEJBPEGONUZZFK-KXXWGKSRSA-N
Compound name
[3-hydroxy-1-[3-hydroxy-1-[3-hydroxy-1-oxo-1-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]decan-5-yl]oxy-1-oxodecan-5-yl]oxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

926.5814 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.58868 270.4
[M+Na]+ 949.57062 313.7
[M-H]- 925.57412 322.6
[M+NH4]+ 944.61522 329.8
[M+K]+ 965.54456 257.1
[M+H-H2O]+ 909.57866 250.8
[M+HCOO]- 971.57960 273.3
[M+CH3COO]- 985.59525 299.2
[M+Na-2H]- 947.55607 300.6
[M]+ 926.58085 289.4
[M]- 926.58195 289.4
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.