CID 11213350

(20s)-protopanaxadiol

Structural Information

Molecular Formula
C30H52O3
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C
InChI
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
InChIKey
PYXFVCFISTUSOO-HKUCOEKDSA-N
Compound name
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

359
References

3869
Patents

460.39163 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.398906 218.4
[M+Na]+ 483.380848 221.5
[M-H]- 459.384354 217.4
[M+NH4]+ 478.425453 238.1
[M+K]+ 499.354788 214.8
[M+H-H2O]+ 443.388890 214.9
[M+HCOO]- 505.389831 217.0
[M+CH3COO]- 519.405481 234.5
[M+Na-2H]- 481.366296 215.0
[M]+ 460.39108142 212.2
[M]- 460.39217858 212.2
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.