CID 610269

Lupan-3-ol

Structural Information

Molecular Formula
C30H52O
SMILES
CC(C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
InChI
InChI=1S/C30H52O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3
InChIKey
UBLNLUPLUKPSPP-UHFFFAOYSA-N
Compound name
3a,5a,5b,8,8,11a-hexamethyl-1-propan-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
1
Annotation Hits

0
References

68
Patents

428.40182 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.40910 211.1
[M+Na]+ 451.39104 215.1
[M-H]- 427.39454 213.1
[M+NH4]+ 446.43564 235.5
[M+K]+ 467.36498 207.3
[M+H-H2O]+ 411.39908 202.7
[M+HCOO]- 473.40002 210.3
[M+CH3COO]- 487.41567 216.3
[M+Na-2H]- 449.37649 206.2
[M]+ 428.40127 202.1
[M]- 428.40237 202.1
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