CID 3009627

[(1r,4as,9s,10ar)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

Structural Information

Molecular Formula
C22H32O4
SMILES
CC(=O)O[C@H]1C[C@H]2[C@](CCC[C@@]2(C3=C1C=C(C=C3)C(C)(C)O)C)(C)CO
InChI
InChI=1S/C22H32O4/c1-14(24)26-18-12-19-21(4,13-23)9-6-10-22(19,5)17-8-7-15(11-16(17)18)20(2,3)25/h7-8,11,18-19,23,25H,6,9-10,12-13H2,1-5H3/t18-,19-,21-,22+/m0/s1
InChIKey
BMECVPLSANCUQB-BLKABHOGSA-N
Compound name
[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.23007 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 188.8
[M+Na]+ 383.21929 194.1
[M-H]- 359.22279 190.3
[M+NH4]+ 378.26389 206.4
[M+K]+ 399.19323 190.5
[M+H-H2O]+ 343.22733 183.4
[M+HCOO]- 405.22827 197.7
[M+CH3COO]- 419.24392 214.2
[M+Na-2H]- 381.20474 191.5
[M]+ 360.22952 187.6
[M]- 360.23062 187.6
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.