CID 171118788

14beta-14,15-dihydrocalonysterone

Structural Information

Molecular Formula
C27H42O7
SMILES
C[C@]12CCC3=C([C@H]1CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O
InChI
InChI=1S/C27H42O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h14,17-20,28-31,33-34H,6-13H2,1-5H3/t14-,17-,18+,19+,20-,25+,26-,27-/m1/s1
InChIKey
BGWQNGDNVIJHPA-QCUJNDDWSA-N
Compound name
(2S,3R,10R,13S,14S,17S)-2,3,6-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.29306 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30034 217.3
[M+Na]+ 501.28228 219.7
[M-H]- 477.28578 213.4
[M+NH4]+ 496.32688 230.1
[M+K]+ 517.25622 215.8
[M+H-H2O]+ 461.29032 215.6
[M+HCOO]- 523.29126 214.2
[M+CH3COO]- 537.30691 231.8
[M+Na-2H]- 499.26773 216.7
[M]+ 478.29251 213.2
[M]- 478.29361 213.2
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.