CID 90658313

Brassicicene c

Structural Information

Molecular Formula
C21H32O4
SMILES
C[C@@H]1[C@@H]\2CCC(/C2=C/[C@H]3[C@@H](C(=O)C(=C3CC1O)C(C)C)C)(COC)O
InChI
InChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18?,21?/m1/s1
InChIKey
JYZGDIADQSQUAG-POPLHLQASA-N
Compound name
(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1
Patents

348.23007 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 191.8
[M+Na]+ 371.21929 194.0
[M+NH4]+ 366.26389 194.0
[M+K]+ 387.19323 192.1
[M-H]- 347.22279 191.5
[M+Na-2H]- 369.20474 190.3
[M]+ 348.22952 191.9
[M]- 348.23062 191.9
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