CID 131751913

Nigellic acid

Structural Information

Molecular Formula
C15H20O5
SMILES
C/C(=C\C(=O)O)/C=C/C1(C(=CC(=O)CC1(C)C)CO)O
InChI
InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+
InChIKey
ZGHRCSAIMSBFLK-UMCKCUICSA-N
Compound name
(2E,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

280.13107 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 164.5
[M+Na]+ 303.12029 172.2
[M+NH4]+ 298.16489 171.2
[M+K]+ 319.09423 165.4
[M-H]- 279.12379 161.8
[M+Na-2H]- 301.10574 167.5
[M]+ 280.13052 164.6
[M]- 280.13162 164.6
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