CID 11334829

Nimbidiol

Structural Information

Molecular Formula
C17H22O3
SMILES
C[C@]12CCCC([C@@H]1CC(=O)C3=CC(=C(C=C23)O)O)(C)C
InChI
InChI=1S/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3/t15-,17+/m0/s1
InChIKey
JMBKXUYCBVKSSY-DOTOQJQBSA-N
Compound name
(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

29
Patents

274.1569 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.164176 162.9
[M+Na]+ 297.146118 171.6
[M-H]- 273.149624 165.7
[M+NH4]+ 292.190723 184.5
[M+K]+ 313.120058 166.9
[M+H-H2O]+ 257.154160 157.7
[M+HCOO]- 319.155101 176.1
[M+CH3COO]- 333.170751 197.7
[M+Na-2H]- 295.131566 167.3
[M]+ 274.15635142 160.1
[M]- 274.15744858 160.1
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