CID 6482366

Colupone

Structural Information

Molecular Formula
C30H44O4
SMILES
CC(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/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3
InChIKey
KPPHPIMYCLGAER-UHFFFAOYSA-N
Compound name
5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

468.32397 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.33125 205.9
[M+Na]+ 491.31319 209.4
[M-H]- 467.31669 206.5
[M+NH4]+ 486.35779 223.9
[M+K]+ 507.28713 204.9
[M+H-H2O]+ 451.32123 203.1
[M+HCOO]- 513.32217 215.7
[M+CH3COO]- 527.33782 242.4
[M+Na-2H]- 489.29864 195.5
[M]+ 468.32342 208.8
[M]- 468.32452 208.8
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