CID 29976098

Halodrol

Structural Information

Molecular Formula
C20H29ClO2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C([C@H](C=C[C@]34C)O)Cl
InChI
InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,16,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,16+,18-,19+,20+/m1/s1
InChIKey
ZHWBNJVZZYSUJZ-HADYEQCDSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17S)-4-chloro-10,13,17-trimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1856 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19288 181.6
[M+Na]+ 359.17482 190.2
[M-H]- 335.17832 184.4
[M+NH4]+ 354.21942 206.1
[M+K]+ 375.14876 182.1
[M+H-H2O]+ 319.18286 177.1
[M+HCOO]- 381.18380 186.5
[M+CH3COO]- 395.19945 191.0
[M+Na-2H]- 357.16027 182.8
[M]+ 336.18505 178.1
[M]- 336.18615 178.1
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.