CID 171117792

25-hydroxy-ocdo

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-22,28,30-31H,6-16H2,1-5H3/t17-,18+,19+,20-,21+,22+,25-,26-,27+/m1/s1
InChIKey
YDJDQGANFZHLBE-JJKRAOAKSA-N
Compound name
(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3396 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 212.3
[M+Na]+ 457.32882 214.3
[M-H]- 433.33232 211.2
[M+NH4]+ 452.37342 230.6
[M+K]+ 473.30276 208.5
[M+H-H2O]+ 417.33686 208.3
[M+HCOO]- 479.33780 212.1
[M+CH3COO]- 493.35345 227.7
[M+Na-2H]- 455.31427 209.6
[M]+ 434.33905 205.7
[M]- 434.34015 205.7
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

No patent data available for this compound.