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]+ 385.23735 193.2
[M+Na]+ 407.21929 199.1
[M-H]- 383.22279 199.2
[M+NH4]+ 402.26389 210.8
[M+K]+ 423.19323 193.7
[M+H-H2O]+ 367.22733 185.6
[M+HCOO]- 429.22827 200.3
[M+CH3COO]- 443.24392 201.2
[M+Na-2H]- 405.20474 192.9
[M]+ 384.22952 187.6
[M]- 384.23062 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.