CID 5277355

[(1s,2s,4as,5s)-5-hydroxy-2-isopropyl-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (e)-3-phenylprop-2-enoate

Structural Information

Molecular Formula
C24H30O4
SMILES
CC1=C2[C@H]([C@@H](CC[C@@]2([C@H](CC1=O)O)C)C(C)C)OC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C24H30O4/c1-15(2)18-12-13-24(4)20(26)14-19(25)16(3)22(24)23(18)28-21(27)11-10-17-8-6-5-7-9-17/h5-11,15,18,20,23,26H,12-14H2,1-4H3/b11-10+/t18-,20-,23-,24+/m0/s1
InChIKey
ASFMFQBFHOUIAG-LQLHBESCSA-N
Compound name
[(1S,2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-2-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.21442 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.22170 193.0
[M+Na]+ 405.20364 197.6
[M-H]- 381.20714 198.0
[M+NH4]+ 400.24824 207.0
[M+K]+ 421.17758 193.1
[M+H-H2O]+ 365.21168 185.5
[M+HCOO]- 427.21262 205.5
[M+CH3COO]- 441.22827 220.6
[M+Na-2H]- 403.18909 190.1
[M]+ 382.21387 191.2
[M]- 382.21497 191.2
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.