CID 71594806

2-[[(3r,3as,4s,6r,8ar)-3,6-dihydroxy-3-isopropyl-6,8a-dimethyl-2,3a,4,5-tetrahydro-1h-azulen-4-yl]oxy]-1-phenyl-ethanone

Structural Information

Molecular Formula
C23H32O4
SMILES
CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@](C=C2)(C)O)OCC(=O)C3=CC=CC=C3)C)O
InChI
InChI=1S/C23H32O4/c1-16(2)23(26)13-11-21(3)10-12-22(4,25)14-19(20(21)23)27-15-18(24)17-8-6-5-7-9-17/h5-10,12,16,19-20,25-26H,11,13-15H2,1-4H3/t19-,20+,21-,22-,23+/m0/s1
InChIKey
GEZVIJWVWATZEW-MFKCLSPESA-N
Compound name
2-[[(3R,3aS,4S,6R,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.23007 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 189.9
[M+Na]+ 395.21929 194.0
[M-H]- 371.22279 195.4
[M+NH4]+ 390.26389 208.0
[M+K]+ 411.19323 192.7
[M+H-H2O]+ 355.22733 185.1
[M+HCOO]- 417.22827 202.9
[M+CH3COO]- 431.24392 213.9
[M+Na-2H]- 393.20474 189.2
[M]+ 372.22952 186.7
[M]- 372.23062 186.7
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.