CID 388763

Nsc683841

Structural Information

Molecular Formula
C21H25N5O8
SMILES
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNNC1=C(C(=O)C1=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H25N5O8/c1-2-33-17(30)11-24-15(28)9-22-14(27)8-23-16(29)10-25-26-18-19(31)20(32)21(18)34-12-13-6-4-3-5-7-13/h3-7,25-26H,2,8-12H2,1H3,(H,22,27)(H,23,29)(H,24,28)
InChIKey
YXKXIMLUTGGOLL-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[[2-[[2-[2-(3,4-dioxo-2-phenylmethoxycyclobuten-1-yl)hydrazinyl]acetyl]amino]acetyl]amino]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.17032 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.17760 217.1
[M+Na]+ 498.15954 214.3
[M-H]- 474.16304 221.8
[M+NH4]+ 493.20414 215.0
[M+K]+ 514.13348 218.9
[M+H-H2O]+ 458.16758 197.6
[M+HCOO]- 520.16852 240.2
[M+CH3COO]- 534.18417 249.9
[M+Na-2H]- 496.14499 214.5
[M]+ 475.16977 229.3
[M]- 475.17087 229.3
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.