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 174.0
[M+Na]+ 378.07955 175.7
[M-H]- 354.08305 171.3
[M+NH4]+ 373.12415 182.4
[M+K]+ 394.05349 175.7
[M+H-H2O]+ 338.08759 167.3
[M+HCOO]- 400.08853 186.9
[M+CH3COO]- 414.10418 209.0
[M+Na-2H]- 376.06500 168.9
[M]+ 355.08978 172.8
[M]- 355.09088 172.8
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.