CID 71594694

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

Structural Information

Molecular Formula
C24H34O6
SMILES
CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@](C=C2)(C)O)OCC(=O)C3=CC(=C(C=C3)O)OC)C)O
InChI
InChI=1S/C24H34O6/c1-15(2)24(28)11-9-22(3)8-10-23(4,27)13-20(21(22)24)30-14-18(26)16-6-7-17(25)19(12-16)29-5/h6-8,10,12,15,20-21,25,27-28H,9,11,13-14H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1
InChIKey
XZKIEWZQSIGAKO-OEYYQIPYSA-N
Compound name
2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.23553 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24281 197.3
[M+Na]+ 441.22475 201.6
[M-H]- 417.22825 201.9
[M+NH4]+ 436.26935 213.3
[M+K]+ 457.19869 201.9
[M+H-H2O]+ 401.23279 193.2
[M+HCOO]- 463.23373 208.7
[M+CH3COO]- 477.24938 221.1
[M+Na-2H]- 439.21020 195.6
[M]+ 418.23498 196.5
[M]- 418.23608 196.5
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.