CID 131751679

2-carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium

Structural Information

Molecular Formula
C15H21N2O5
SMILES
C1CC(N(C1)/C=C/C=C(/C=[N+]2CCCC2C(=O)O)\O)C(=O)O
InChI
InChI=1S/C15H20N2O5/c18-11(10-17-9-3-6-13(17)15(21)22)4-1-7-16-8-2-5-12(16)14(19)20/h1,4,7,10,12-13H,2-3,5-6,8-9H2,(H2-,18,19,20,21,22)/p+1
InChIKey
DJTFHMOANYEGKP-UHFFFAOYSA-O
Compound name
1-[(1E,3Z)-5-(2-carboxypyrrolidin-1-ium-1-ylidene)-4-hydroxypenta-1,3-dienyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14505 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15233 176.3
[M+Na]+ 332.13427 178.5
[M-H]- 308.13777 175.7
[M+NH4]+ 327.17887 188.6
[M+K]+ 348.10821 169.2
[M+H-H2O]+ 292.14231 172.0
[M+HCOO]- 354.14325 187.5
[M+CH3COO]- 368.15890 186.3
[M+Na-2H]- 330.11972 172.0
[M]+ 309.14450 167.8
[M]- 309.14560 167.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.