CID 11744095

3beta-20(29)-lupene-3,27-diol

Structural Information

Molecular Formula
C30H50O2
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)O)C)C
InChI
InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-30(18-31)21(25(20)27)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25+,27+,28-,29+,30-/m0/s1
InChIKey
XHOGEOQSRLNKKB-MUDSBDPBSA-N
Compound name
(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aS,13bR)-5a-(hydroxymethyl)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 214.2
[M+Na]+ 465.37029 218.0
[M-H]- 441.37379 214.8
[M+NH4]+ 460.41489 237.2
[M+K]+ 481.34423 209.7
[M+H-H2O]+ 425.37833 206.6
[M+HCOO]- 487.37927 212.2
[M+CH3COO]- 501.39492 218.6
[M+Na-2H]- 463.35574 209.6
[M]+ 442.38052 204.6
[M]- 442.38162 204.6
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

No patent data available for this compound.