CID 457961

Nsc122420

Structural Information

Molecular Formula
C20H28O3
SMILES
CC(C)C1=CC2=CC(C3C(CCCC3(C2=C(C1=O)O)C)(C)C)O
InChI
InChI=1S/C20H28O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,14,18,21,23H,6-8H2,1-5H3
InChIKey
QEAIMIKGLGBTSA-UHFFFAOYSA-N
Compound name
4,9-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

316.20386 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 174.8
[M+Na]+ 339.19308 182.6
[M-H]- 315.19658 177.3
[M+NH4]+ 334.23768 194.8
[M+K]+ 355.16702 178.1
[M+H-H2O]+ 299.20112 169.7
[M+HCOO]- 361.20206 185.8
[M+CH3COO]- 375.21771 208.9
[M+Na-2H]- 337.17853 175.9
[M]+ 316.20331 172.8
[M]- 316.20441 172.8
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