CID 57416874

6beta,7beta;15beta,16beta-dimethylene-3beta,5beta-dihydroxyandostan-17-one

Structural Information

Molecular Formula
C21H30O3
SMILES
C[C@]12CC[C@@H](C[C@]1(C3CC3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6C5=O)C)O)O
InChI
InChI=1S/C21H30O3/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)23)13-8-15(13)21(24)9-10(22)3-6-20(14,21)2/h10-17,22,24H,3-9H2,1-2H3/t10-,11+,12-,13?,14-,15?,16+,17-,19-,20+,21+/m0/s1
InChIKey
GWUFXQIQXPASJU-UDXXJPDYSA-N
Compound name
(1R,5R,7S,10R,11S,14S,16S,18S,19S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.21948 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 188.1
[M+Na]+ 353.20870 195.2
[M-H]- 329.21220 191.3
[M+NH4]+ 348.25330 200.5
[M+K]+ 369.18264 191.2
[M+H-H2O]+ 313.21674 185.1
[M+HCOO]- 375.21768 188.4
[M+CH3COO]- 389.23333 193.8
[M+Na-2H]- 351.19415 187.3
[M]+ 330.21893 188.4
[M]- 330.22003 188.4
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.