CID 484424

(4bs,8as)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol

Structural Information

Molecular Formula
C20H30O2
SMILES
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1O)O)(CCCC3(C)C)C
InChI
InChI=1S/C20H30O2/c1-12(2)17-13-7-8-16-19(3,4)9-6-10-20(16,5)14(13)11-15(21)18(17)22/h11-12,16,21-22H,6-10H2,1-5H3/t16-,20+/m0/s1
InChIKey
QBIVWQLRWPGBLK-OXJNMPFZSA-N
Compound name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

302.22458 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 174.2
[M+Na]+ 325.21380 181.0
[M-H]- 301.21730 176.4
[M+NH4]+ 320.25840 194.7
[M+K]+ 341.18774 176.3
[M+H-H2O]+ 285.22184 168.8
[M+HCOO]- 347.22278 184.9
[M+CH3COO]- 361.23843 206.1
[M+Na-2H]- 323.19925 175.6
[M]+ 302.22403 170.9
[M]- 302.22513 170.9
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.