CID 171118804

19-hydroxybufalin-3-(16-hydroxy-palmitate)

Structural Information

Molecular Formula
C40H64O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCCCCCCCCCCCCCO)CO
InChI
InChI=1S/C40H64O7/c1-38-23-21-34-35(40(38,45)25-22-33(38)30-16-19-36(43)46-28-30)18-17-31-27-32(20-24-39(31,34)29-42)47-37(44)15-13-11-9-7-5-3-2-4-6-8-10-12-14-26-41/h16,19,28,31-35,41-42,45H,2-15,17-18,20-27,29H2,1H3/t31-,32+,33-,34+,35-,38-,39-,40+/m1/s1
InChIKey
LPPDUYXCQAPSQI-RSXUUICFSA-N
Compound name
[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 16-hydroxyhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.4652 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.47248 264.7
[M+Na]+ 679.45442 261.1
[M-H]- 655.45792 264.6
[M+NH4]+ 674.49902 271.0
[M+K]+ 695.42836 255.6
[M+H-H2O]+ 639.46246 255.3
[M+HCOO]- 701.46340 262.3
[M+CH3COO]- 715.47905 265.5
[M+Na-2H]- 677.43987 257.8
[M]+ 656.46465 263.8
[M]- 656.46575 263.8
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.