CID 71594807

(1r,3ar,8s,8as)-1-hydroxy-1-isopropyl-3a,6-dimethyl-8-phenacyloxy-3,4,8,8a-tetrahydro-2h-azulen-5-one

Structural Information

Molecular Formula
C23H30O4
SMILES
CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(CC1=O)C)OCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H30O4/c1-15(2)23(26)11-10-22(4)13-18(24)16(3)12-20(21(22)23)27-14-19(25)17-8-6-5-7-9-17/h5-9,12,15,20-21,26H,10-11,13-14H2,1-4H3/t20-,21+,22+,23+/m0/s1
InChIKey
NHFWXDVXFJMIKE-WBADGQHESA-N
Compound name
(1R,3aR,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-phenacyloxy-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

370.21442 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.22170 187.9
[M+Na]+ 393.20364 192.4
[M-H]- 369.20714 194.8
[M+NH4]+ 388.24824 205.1
[M+K]+ 409.17758 191.7
[M+H-H2O]+ 353.21168 183.0
[M+HCOO]- 415.21262 202.5
[M+CH3COO]- 429.22827 216.8
[M+Na-2H]- 391.18909 185.9
[M]+ 370.21387 185.7
[M]- 370.21497 185.7
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.