CID 112800

Einecs 263-395-0

Structural Information

Molecular Formula
C23H26N6O10
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC(=O)OC)CCC(=O)OC
InChI
InChI=1S/C23H26N6O10/c1-14(30)24-17-12-20(27(9-7-22(31)38-3)10-8-23(32)39-4)21(37-2)13-18(17)26-25-16-6-5-15(28(33)34)11-19(16)29(35)36/h5-6,11-13H,7-10H2,1-4H3,(H,24,30)
InChIKey
PRXVOZRQJNSLIB-UHFFFAOYSA-N
Compound name
methyl 3-[5-acetamido-4-[(2,4-dinitrophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

546.171 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.17828 237.7
[M+Na]+ 569.16022 253.8
[M-H]- 545.16372 253.6
[M+NH4]+ 564.20482 254.5
[M+K]+ 585.13416 244.3
[M+H-H2O]+ 529.16826 227.5
[M+HCOO]- 591.16920 250.0
[M+CH3COO]- 605.18485 251.8
[M+Na-2H]- 567.14567 231.5
[M]+ 546.17045 225.3
[M]- 546.17155 225.3
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.