CID 7097227

Indoleacetyl glutamic acid

Structural Information

Molecular Formula
C15H16N2O5
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1
InChIKey
YRKLGWOHYXIKSF-LBPRGKRZSA-N
Compound name
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

36
Patents

304.10593 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11321 168.1
[M+Na]+ 327.09515 172.8
[M-H]- 303.09865 167.2
[M+NH4]+ 322.13975 181.4
[M+K]+ 343.06909 169.6
[M+H-H2O]+ 287.10319 161.2
[M+HCOO]- 349.10413 185.4
[M+CH3COO]- 363.11978 199.1
[M+Na-2H]- 325.08060 168.7
[M]+ 304.10538 168.1
[M]- 304.10648 168.1
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

patents stripe