CID 14038588

20s,24r-epoxydammar-12,25-diol-3-one

Structural Information

Molecular Formula
C30H50O4
SMILES
C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)O)C
InChI
InChI=1S/C30H50O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-21,23-24,31,33H,9-17H2,1-8H3/t18-,19+,20-,21+,23+,24-,27-,28+,29+,30-/m0/s1
InChIKey
MOCDJPYINJXPKU-BDSQRYQESA-N
Compound name
(5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

474.3709 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.378176 214.7
[M+Na]+ 497.360118 219.9
[M-H]- 473.363624 219.3
[M+NH4]+ 492.404723 236.5
[M+K]+ 513.334058 214.7
[M+H-H2O]+ 457.368160 211.2
[M+HCOO]- 519.369101 214.6
[M+CH3COO]- 533.384751 236.7
[M+Na-2H]- 495.345566 212.4
[M]+ 474.37035142 209.8
[M]- 474.37144858 209.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.