CID 51397980

B-bitter acid

Structural Information

Molecular Formula
C26H38O4
SMILES
CC(C)CC(=O)C1=C(C(C(=O)C(C1=O)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O
InChI
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,30H,10,13-15H2,1-8H3
InChIKey
WYJNATSMJAUNMZ-UHFFFAOYSA-N
Compound name
5-hydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

414.277 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28428 196.8
[M+Na]+ 437.26622 200.8
[M-H]- 413.26972 197.8
[M+NH4]+ 432.31082 209.4
[M+K]+ 453.24016 196.5
[M+H-H2O]+ 397.27426 192.5
[M+HCOO]- 459.27520 208.5
[M+CH3COO]- 473.29085 231.8
[M+Na-2H]- 435.25167 187.2
[M]+ 414.27645 199.0
[M]- 414.27755 199.0
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