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

4
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 195.9
[M+Na]+ 417.20364 201.1
[M-H]- 393.20714 200.3
[M+NH4]+ 412.24824 211.8
[M+K]+ 433.17758 194.2
[M+H-H2O]+ 377.21168 188.2
[M+HCOO]- 439.21262 204.9
[M+CH3COO]- 453.22827 203.3
[M+Na-2H]- 415.18909 195.1
[M]+ 394.21387 191.5
[M]- 394.21497 191.5
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