CID 71509098

1426679-35-7

Structural Information

Molecular Formula
C25H30O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C25H30O4/c1-25-12-11-19-18-10-8-17(29-14-15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)22(26)23(27)24(25)28/h2-6,8,10,13,19-24,26-28H,7,9,11-12,14H2,1H3/t19-,20-,21-,22-,23-,24+,25+/m1/s1
InChIKey
NLYGQTXAMALBBN-BXWIXXPZSA-N
Compound name
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

394.21442 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.22170 196.7
[M+Na]+ 417.20364 208.3
[M+NH4]+ 412.24824 206.9
[M+K]+ 433.17758 200.2
[M-H]- 393.20714 201.0
[M+Na-2H]- 415.18909 199.8
[M]+ 394.21387 199.7
[M]- 394.21497 199.7
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

patents stripe