CID 49770837

Chembl4587272

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@]4([C@@]3(CC[C@@H](C4)O)C)O)C=O)C
InChI
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-9-10-22-25-23(12-13-26(21,22)5)27(6)14-11-20(30)15-28(27,31)24(25)16-29/h16-17,19-25,30-31H,3,7-15H2,1-2,4-6H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-/m1/s1
InChIKey
ARROHAGMYMXOMB-MZGGDTHZSA-N
Compound name
(3R,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8,9a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.3447 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 213.6
[M+Na]+ 453.33392 215.8
[M-H]- 429.33742 214.1
[M+NH4]+ 448.37852 234.3
[M+K]+ 469.30786 209.1
[M+H-H2O]+ 413.34196 210.4
[M+HCOO]- 475.34290 216.4
[M+CH3COO]- 489.35855 230.5
[M+Na-2H]- 451.31937 205.2
[M]+ 430.34415 207.9
[M]- 430.34525 207.9
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.