CID 168475468

Isochorismoyl-l-glutamate

Structural Information

Molecular Formula
C15H17NO9
SMILES
C=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
InChI
InChI=1S/C15H17NO9/c1-7(13(20)16-9(15(23)24)5-6-11(17)18)25-10-4-2-3-8(12(10)19)14(21)22/h2-4,9-10,12,19H,1,5-6H2,(H,16,20)(H,17,18)(H,21,22)(H,23,24)/t9-,10-,12-/m0/s1
InChIKey
SYHKPNAMUNWTOX-NHCYSSNCSA-N
Compound name
(2S)-2-[2-[(1S,6S)-5-carboxy-6-hydroxycyclohexa-2,4-dien-1-yl]oxyprop-2-enoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.09033 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09761 175.7
[M+Na]+ 378.07955 178.4
[M+NH4]+ 373.12415 175.3
[M+K]+ 394.05349 180.9
[M-H]- 354.08305 169.5
[M+Na-2H]- 376.06500 172.3
[M]+ 355.08978 173.1
[M]- 355.09088 173.1
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.