CID 172429312

2alpha,19beta-dihydroxyisomotiol

Structural Information

Molecular Formula
C30H50O3
SMILES
CC(C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)C)O
InChI
InChI=1S/C30H50O3/c1-17(2)20-15-21(31)24-27(20,5)13-14-29(7)19-9-10-23-26(3,4)25(33)22(32)16-28(23,6)18(19)11-12-30(24,29)8/h17,20-25,31-33H,9-16H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28-,29-,30+/m1/s1
InChIKey
KQVNPYHWPJXAKD-LTXMMZLUSA-N
Compound name
(1S,3R,3aR,5aS,7aR,9R,10R,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysene-1,9,10-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.376 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 214.8
[M+Na]+ 481.36522 220.5
[M-H]- 457.36872 215.3
[M+NH4]+ 476.40982 237.3
[M+K]+ 497.33916 213.2
[M+H-H2O]+ 441.37326 208.8
[M+HCOO]- 503.37420 212.6
[M+CH3COO]- 517.38985 219.9
[M+Na-2H]- 479.35067 210.9
[M]+ 458.37545 208.3
[M]- 458.37655 208.3
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.