CID 145979989

Chembl4282939

Structural Information

Molecular Formula
C28H42O5
SMILES
CCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)C)O)O)C
InChI
InChI=1S/C28H42O5/c1-7-8-9-10-11-12-21(29)33-25-17(3)15-27-18(4)14-20-22(26(20,5)6)19(24(27)31)13-16(2)23(30)28(25,27)32/h13,15,18-20,22-23,25,30,32H,7-12,14H2,1-6H3/t18-,19+,20-,22+,23-,25+,27+,28+/m1/s1
InChIKey
BVNYXFNXMVQSNK-RRDPVRBASA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.30322 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.31050 199.8
[M+Na]+ 481.29244 207.6
[M-H]- 457.29594 205.4
[M+NH4]+ 476.33704 211.8
[M+K]+ 497.26638 203.7
[M+H-H2O]+ 441.30048 199.1
[M+HCOO]- 503.30142 206.9
[M+CH3COO]- 517.31707 238.2
[M+Na-2H]- 479.27789 198.0
[M]+ 458.30267 203.4
[M]- 458.30377 203.4
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.