CID 13751903

Isopenillic acid

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CC(C)([C@H](C(=O)O)N1C=C(N=C1CC2=CC=CC=C2)C(=O)O)S
InChI
InChI=1S/C16H18N2O4S/c1-16(2,23)13(15(21)22)18-9-11(14(19)20)17-12(18)8-10-6-4-3-5-7-10/h3-7,9,13,23H,8H2,1-2H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKey
QLTUFLACBYWAET-ZDUSSCGKSA-N
Compound name
2-benzyl-1-[(1S)-1-carboxy-2-methyl-2-sulfanylpropyl]imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.105996 177.2
[M+Na]+ 357.087938 183.5
[M-H]- 333.091444 179.2
[M+NH4]+ 352.132543 189.0
[M+K]+ 373.061878 179.9
[M+H-H2O]+ 317.095980 170.3
[M+HCOO]- 379.096921 187.7
[M+CH3COO]- 393.112571 203.8
[M+Na-2H]- 355.073386 174.9
[M]+ 334.09817142 180.3
[M]- 334.09926858 180.3
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.