CID 11468733

(20s)-protopanaxatriol

Structural Information

Molecular Formula
C30H52O4
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C
InChI
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1
InChIKey
SHCBCKBYTHZQGZ-CJPZEJHVSA-N
Compound name
(3S,5R,6S,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-3,6,12-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

154
References

1672
Patents

476.38657 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.39385 214.6
[M+Na]+ 499.37579 218.2
[M+NH4]+ 494.42039 225.5
[M+K]+ 515.34973 208.5
[M-H]- 475.37929 213.0
[M+Na-2H]- 497.36124 214.3
[M]+ 476.38602 214.9
[M]- 476.38712 214.9
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

patents stripe