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]+ 283.154006 164.1
[M+Na]+ 305.135948 170.2
[M-H]- 281.139454 162.2
[M+NH4]+ 300.180553 181.6
[M+K]+ 321.109888 166.6
[M+H-H2O]+ 265.143990 161.4
[M+HCOO]- 327.144931 177.3
[M+CH3COO]- 341.160581 191.7
[M+Na-2H]- 303.121396 164.0
[M]+ 282.14618142 161.8
[M]- 282.14727858 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.