CID 73498

Panaxadiol

Structural Information

Molecular Formula
C30H52O3
SMILES
C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C
InChI
InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
InChIKey
PVLHOJXLNBFHDX-XHJPDDKBSA-N
Compound name
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-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
4
Annotation Hits

93
References

943
Patents

460.39163 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.39891 210.9
[M+Na]+ 483.38085 216.2
[M-H]- 459.38435 215.2
[M+NH4]+ 478.42545 233.2
[M+K]+ 499.35479 211.0
[M+H-H2O]+ 443.38889 203.5
[M+HCOO]- 505.38983 209.7
[M+CH3COO]- 519.40548 216.6
[M+Na-2H]- 481.36630 208.5
[M]+ 460.39108 203.9
[M]- 460.39218 203.9
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