CID 15558371

Adlupone

Structural Information

Molecular Formula
C31H46O4
SMILES
CCC(C)C(=O)C1=C(C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O
InChI
InChI=1S/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3
InChIKey
NHAJHKARKKFXMR-UHFFFAOYSA-N
Compound name
5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

482.3396 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.34688 210.3
[M+Na]+ 505.32882 213.3
[M-H]- 481.33232 210.7
[M+NH4]+ 500.37342 227.3
[M+K]+ 521.30276 208.6
[M+H-H2O]+ 465.33686 207.3
[M+HCOO]- 527.33780 223.4
[M+CH3COO]- 541.35345 245.2
[M+Na-2H]- 503.31427 199.4
[M]+ 482.33905 213.5
[M]- 482.34015 213.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe