CID 71717035

Meliacinolin

Structural Information

Molecular Formula
C31H42O6
SMILES
CC(=CC(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4CC[C@]5([C@@H](CC=C5[C@@]4([C@@H]3O)C)C6=COC=C6)C)C)C)O)C
InChI
InChI=1S/C31H42O6/c1-17(2)13-24(33)37-23-14-22(32)29(4)16-36-25-26(29)31(23,6)21-9-11-28(3)19(18-10-12-35-15-18)7-8-20(28)30(21,5)27(25)34/h8,10,12-13,15,19,21-23,25-27,32,34H,7,9,11,14,16H2,1-6H3/t19-,21-,22+,23-,25+,26-,27+,28-,29+,30-,31-/m0/s1
InChIKey
FDLUCOGDPBTDIJ-AIGIPMLOSA-N
Compound name
[(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

510.29813 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.30541 221.2
[M+Na]+ 533.28735 226.5
[M-H]- 509.29085 227.6
[M+NH4]+ 528.33195 240.7
[M+K]+ 549.26129 222.3
[M+H-H2O]+ 493.29539 218.2
[M+HCOO]- 555.29633 223.0
[M+CH3COO]- 569.31198 227.6
[M+Na-2H]- 531.27280 216.0
[M]+ 510.29758 221.9
[M]- 510.29868 221.9
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.