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]+ 335.10600 177.2
[M+Na]+ 357.08794 183.5
[M-H]- 333.09144 179.2
[M+NH4]+ 352.13254 189.0
[M+K]+ 373.06188 179.9
[M+H-H2O]+ 317.09598 170.3
[M+HCOO]- 379.09692 187.7
[M+CH3COO]- 393.11257 203.8
[M+Na-2H]- 355.07339 174.9
[M]+ 334.09817 180.3
[M]- 334.09927 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.