CID 171118646

3alpha,16beta-dihydroxy-bufa-14,20,22-trienolide

Structural Information

Molecular Formula
C24H32O4
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3=C[C@@H]([C@@H]4C5=COC(=O)C=C5)O)C)O
InChI
InChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6,12-13,15-18,20,22,25-26H,4-5,7-11H2,1-2H3/t15-,16-,17-,18+,20+,22+,23+,24+/m1/s1
InChIKey
FAFGVVFWBPTHIW-FTGLOKJISA-N
Compound name
5-[(3R,5R,8R,9S,10S,13R,16S,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.23007 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.237346 193.2
[M+Na]+ 407.219288 199.1
[M-H]- 383.222794 199.2
[M+NH4]+ 402.263893 210.8
[M+K]+ 423.193228 193.7
[M+H-H2O]+ 367.227330 185.6
[M+HCOO]- 429.228271 200.3
[M+CH3COO]- 443.243921 201.2
[M+Na-2H]- 405.204736 192.9
[M]+ 384.22952142 187.6
[M]- 384.23061858 187.6
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.