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

2
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

literature stripe

Patent stripe

patents stripe