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]+ 443.388346 214.2
[M+Na]+ 465.370288 218.0
[M-H]- 441.373794 214.8
[M+NH4]+ 460.414893 237.2
[M+K]+ 481.344228 209.7
[M+H-H2O]+ 425.378330 206.6
[M+HCOO]- 487.379271 212.2
[M+CH3COO]- 501.394921 218.6
[M+Na-2H]- 463.355736 209.6
[M]+ 442.38052142 204.6
[M]- 442.38161858 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.