CID 42608218

(+)-12-isocopalene-15,16-dial

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3(C2CC=C(C3C=O)C=O)C)(C)C
InChI
InChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)16(18)8-11-19(3)15(13-22)14(12-21)6-7-17(19)20/h6,12-13,15-17H,5,7-11H2,1-4H3/t15?,16-,17?,19-,20-/m0/s1
InChIKey
NPOWRDFGFIYMIY-FNBBUQMSSA-N
Compound name
(4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,2-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.22458 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 172.1
[M+Na]+ 325.21380 178.7
[M-H]- 301.21730 176.2
[M+NH4]+ 320.25840 195.3
[M+K]+ 341.18774 174.3
[M+H-H2O]+ 285.22184 165.8
[M+HCOO]- 347.22278 184.3
[M+CH3COO]- 361.23843 207.8
[M+Na-2H]- 323.19925 175.3
[M]+ 302.22403 168.6
[M]- 302.22513 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.