CID 71594931

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

Structural Information

Molecular Formula
C24H32O6
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)OC
InChI
InChI=1S/C24H32O6/c1-14(2)24(28)9-8-23(4)12-18(26)15(3)10-21(22(23)24)30-13-19(27)16-6-7-17(25)20(11-16)29-5/h6-7,10-11,14,21-22,25,28H,8-9,12-13H2,1-5H3/t21-,22+,23+,24+/m0/s1
InChIKey
LMXAPRKJFQPZOS-OLKYXYMISA-N
Compound name
(1R,3aR,8S,8aS)-1-hydroxy-8-[2-(4-hydroxy-3-methoxyphenyl)-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

416.21988 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 195.7
[M+Na]+ 439.20910 200.4
[M-H]- 415.21260 201.8
[M+NH4]+ 434.25370 210.8
[M+K]+ 455.18304 201.2
[M+H-H2O]+ 399.21714 191.4
[M+HCOO]- 461.21808 208.8
[M+CH3COO]- 475.23373 224.0
[M+Na-2H]- 437.19455 192.6
[M]+ 416.21933 195.8
[M]- 416.22043 195.8
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.