CID 131752585

Pisumic acid

Structural Information

Molecular Formula
C15H22O5
SMILES
CC1=CC(CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)CO)O
InChI
InChI=1S/C15H22O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,12,16-17,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+
InChIKey
GBHKILLDPRFXNU-UMCKCUICSA-N
Compound name
(2E,4E)-5-[1,4-dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

282.14673 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15401 164.1
[M+Na]+ 305.13595 170.2
[M-H]- 281.13945 162.2
[M+NH4]+ 300.18055 181.6
[M+K]+ 321.10989 166.6
[M+H-H2O]+ 265.14399 161.4
[M+HCOO]- 327.14493 177.3
[M+CH3COO]- 341.16058 191.7
[M+Na-2H]- 303.12140 164.0
[M]+ 282.14618 161.8
[M]- 282.14728 161.8
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

No patent data available for this compound.