CID 14017685

3beta,5beta-ketotriol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI
InChI=1S/C27H44O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-20,22,28,30-31H,6-15H2,1-5H3/t17-,18+,19-,20+,22+,25-,26-,27-/m1/s1
InChIKey
CRCTVUFFBCIURJ-DJHAZVFJSA-N
Compound name
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

432.32397 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 206.3
[M+Na]+ 455.31319 211.3
[M+NH4]+ 450.35779 216.8
[M+K]+ 471.28713 202.6
[M-H]- 431.31669 205.6
[M+Na-2H]- 453.29864 206.6
[M]+ 432.32342 207.0
[M]- 432.32452 207.0
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