CID 273306

13574-81-7

Structural Information

Molecular Formula
C18H17N3O7
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O7/c22-16(10-20-18(24)27-12-13-4-2-1-3-5-13)19-11-17(23)28-15-8-6-14(7-9-15)21(25)26/h1-9H,10-12H2,(H,19,22)(H,20,24)
InChIKey
VJPZTTLCVFONEM-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

387.10666 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11394 185.4
[M+Na]+ 410.09588 186.6
[M-H]- 386.09938 191.0
[M+NH4]+ 405.14048 193.9
[M+K]+ 426.06982 181.4
[M+H-H2O]+ 370.10392 179.8
[M+HCOO]- 432.10486 209.7
[M+CH3COO]- 446.12051 213.9
[M+Na-2H]- 408.08133 189.9
[M]+ 387.10611 185.8
[M]- 387.10721 185.8
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