CID 6398885

(3r,3alphar,5alphas,5betar,8s,9alphar,10r,10alphas,10betas)-3-[(1r)-1,5-dimethylhexyl]-8,9alpha-dihydroxy-3alpha,5beta-dimethylhexadecahydrocyclopenta[alpha]fluorene-10-carbaldehyde

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(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/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-21-24-22(12-13-25(20,21)4)26(5)14-11-19(29)15-27(26,30)23(24)16-28/h16-24,29-30H,6-15H2,1-5H3/t18-,19+,20-,21+,22+,23-,24+,25-,26-,27-/m1/s1
InChIKey
XILGKUFKDWNZBF-FUARUQEFSA-N
Compound name
(3R,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8,9a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-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

418.3447 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.9
[M+Na]+ 441.33392 213.6
[M-H]- 417.33742 211.7
[M+NH4]+ 436.37852 232.3
[M+K]+ 457.30786 207.0
[M+H-H2O]+ 401.34196 207.3
[M+HCOO]- 463.34290 214.9
[M+CH3COO]- 477.35855 227.4
[M+Na-2H]- 439.31937 204.0
[M]+ 418.34415 206.2
[M]- 418.34525 206.2
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.