CID 171118812

1beta,3beta,5beta,14beta,16beta-pentahydroxy-bufa-20,22-dienolide

Structural Information

Molecular Formula
C24H34O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)C)O
InChI
InChI=1S/C24H34O7/c1-21-7-5-15-16(6-8-23(29)10-14(25)9-18(27)22(15,23)2)24(21,30)11-17(26)20(21)13-3-4-19(28)31-12-13/h3-4,12,14-18,20,25-27,29-30H,5-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21+,22-,23-,24-/m0/s1
InChIKey
MLCCELAAOHCIOY-JVCAUVCHSA-N
Compound name
5-[(1R,3S,5S,8R,9S,10S,13R,14S,16S,17R)-1,3,5,14,16-pentahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.23044 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23772 202.5
[M+Na]+ 457.21966 209.1
[M-H]- 433.22316 204.9
[M+NH4]+ 452.26426 220.1
[M+K]+ 473.19360 204.8
[M+H-H2O]+ 417.22770 197.0
[M+HCOO]- 479.22864 203.8
[M+CH3COO]- 493.24429 208.9
[M+Na-2H]- 455.20511 204.0
[M]+ 434.22989 197.5
[M]- 434.23099 197.5
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.