CID 3897

Laxifloranone

Structural Information

Molecular Formula
C35H46O6
SMILES
CC(C)CC(=O)C1=C(C2(CC(C(C(C1=O)(C2=O)C(CC(=O)O)C3=CC=CC=C3)(C)C)CC=C(C)C)CC=C(C)C)O
InChI
InChI=1S/C35H46O6/c1-21(2)14-15-25-20-34(17-16-22(3)4)30(39)29(27(36)18-23(5)6)31(40)35(32(34)41,33(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,39H,15,17-20H2,1-8H3,(H,37,38)
InChIKey
NOURDCRRJHGPSF-UHFFFAOYSA-N
Compound name
3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.32947 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.33675 231.1
[M+Na]+ 585.31869 233.1
[M-H]- 561.32219 231.8
[M+NH4]+ 580.36329 241.2
[M+K]+ 601.29263 229.6
[M+H-H2O]+ 545.32673 226.4
[M+HCOO]- 607.32767 234.8
[M+CH3COO]- 621.34332 257.7
[M+Na-2H]- 583.30414 223.1
[M]+ 562.32892 233.3
[M]- 562.33002 233.3
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.