CID 158501

25(r)-hydroxyprotopanaxadiol

Structural Information

Molecular Formula
C30H54O4
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@](C)(CCCC(C)(C)O)O)C)O)C)(C)C)O
InChI
InChI=1S/C30H54O4/c1-25(2,33)13-9-14-30(8,34)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/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
InChIKey
VKYVIIIEJKSVBR-XHJPDDKBSA-N
Compound name
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-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
1
Annotation Hits

22
References

45
Patents

478.40222 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.40950 223.0
[M+Na]+ 501.39144 225.7
[M-H]- 477.39494 220.6
[M+NH4]+ 496.43604 241.3
[M+K]+ 517.36538 220.1
[M+H-H2O]+ 461.39948 220.6
[M+HCOO]- 523.40042 219.5
[M+CH3COO]- 537.41607 235.6
[M+Na-2H]- 499.37689 222.8
[M]+ 478.40167 217.9
[M]- 478.40277 217.9
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