CID 189704

Nimbionol

Structural Information

Molecular Formula
C18H24O4
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC(=O)C3=CC(=C(C=C23)O)OC)(C)C)O
InChI
InChI=1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3/t15-,16-,18+/m0/s1
InChIKey
JKTSDLANZJEZMK-XYJFISCASA-N
Compound name
(2S,4aS,10aR)-2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

304.16745 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.174726 169.4
[M+Na]+ 327.156668 178.3
[M-H]- 303.160174 172.3
[M+NH4]+ 322.201273 190.0
[M+K]+ 343.130608 174.4
[M+H-H2O]+ 287.164710 164.2
[M+HCOO]- 349.165651 182.4
[M+CH3COO]- 363.181301 204.3
[M+Na-2H]- 325.142116 173.0
[M]+ 304.16690142 168.9
[M]- 304.16799858 168.9
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