CID 71594808

(1r,3ar,8s,8as)-1-hydroxy-8-[2-(4-hydroxyphenyl)-2-oxo-ethoxy]-1-isopropyl-3a,6-dimethyl-3,4,8,8a-tetrahydro-2h-azulen-5-one

Structural Information

Molecular Formula
C23H30O5
SMILES
CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(CC1=O)C)OCC(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C23H30O5/c1-14(2)23(27)10-9-22(4)12-18(25)15(3)11-20(21(22)23)28-13-19(26)16-5-7-17(24)8-6-16/h5-8,11,14,20-21,24,27H,9-10,12-13H2,1-4H3/t20-,21+,22+,23+/m0/s1
InChIKey
FCLAJUYVVWXBGQ-WBADGQHESA-N
Compound name
(1R,3aR,8S,8aS)-1-hydroxy-8-[2-(4-hydroxyphenyl)-2-oxoethoxy]-3a,6-dimethyl-1-propan-2-yl-3,4,8,8a-tetrahydro-2H-azulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.20932 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21660 190.2
[M+Na]+ 409.19854 194.8
[M-H]- 385.20204 196.2
[M+NH4]+ 404.24314 206.3
[M+K]+ 425.17248 194.7
[M+H-H2O]+ 369.20658 185.8
[M+HCOO]- 431.20752 203.5
[M+CH3COO]- 445.22317 217.9
[M+Na-2H]- 407.18399 187.7
[M]+ 386.20877 188.2
[M]- 386.20987 188.2
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.