CID 152743400

(3s,5s,9s,10s,13r,14s,17r)-3,9,14-trihydroxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI
InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-10-12-26(30)23-16-22(29)21-15-19(28)9-11-24(21,4)27(23,31)14-13-25(20,26)5/h16-21,28,30-31H,6-15H2,1-5H3/t18-,19+,20-,21-,24+,25-,26-,27-/m1/s1
InChIKey
VLVFQEPKPIFGQX-FRXXJFEDSA-N
Compound name
(3S,5S,9S,10S,13R,14S,17R)-3,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

432.32397 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 209.8
[M+Na]+ 455.31319 213.4
[M-H]- 431.31669 209.3
[M+NH4]+ 450.35779 230.1
[M+K]+ 471.28713 207.5
[M+H-H2O]+ 415.32123 205.4
[M+HCOO]- 477.32217 211.6
[M+CH3COO]- 491.33782 227.4
[M+Na-2H]- 453.29864 206.7
[M]+ 432.32342 205.0
[M]- 432.32452 205.0
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