CID 449243

Para-nitrobenzyl glutaryl glycinic acid

Structural Information

Molecular Formula
C14H17N3O6
SMILES
C1=CC(=CC=C1CNC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)
InChIKey
UCFVFUIGNWHAJJ-UHFFFAOYSA-N
Compound name
2-[[5-[(4-nitrophenyl)methylamino]-5-oxopentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

323.11172 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11900 170.4
[M+Na]+ 346.10094 172.5
[M-H]- 322.10444 171.8
[M+NH4]+ 341.14554 181.5
[M+K]+ 362.07488 166.9
[M+H-H2O]+ 306.10898 166.9
[M+HCOO]- 368.10992 193.2
[M+CH3COO]- 382.12557 202.5
[M+Na-2H]- 344.08639 173.6
[M]+ 323.11117 169.0
[M]- 323.11227 169.0
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