CID 73657088

Camellenodiol

Structural Information

Molecular Formula
C29H46O3
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C)O)C
InChI
InChI=1S/C29H46O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-22,30,32H,9-17H2,1-7H3
InChIKey
DNIUVLCJWDCWGK-UHFFFAOYSA-N
Compound name
4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

442.3447 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.351976 207.5
[M+Na]+ 465.333918 214.1
[M-H]- 441.337424 209.1
[M+NH4]+ 460.378523 230.8
[M+K]+ 481.307858 207.7
[M+H-H2O]+ 425.341960 197.8
[M+HCOO]- 487.342901 206.3
[M+CH3COO]- 501.358551 213.1
[M+Na-2H]- 463.319366 208.3
[M]+ 442.34415142 200.5
[M]- 442.34524858 200.5
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