CID 109075

Einecs 262-732-9

Structural Information

Molecular Formula
C22H25N5O7
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCC(=O)OC)CCC(=O)OC)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C22H25N5O7/c1-15(28)23-20-14-18(26(12-10-21(29)33-2)13-11-22(30)34-3)8-9-19(20)25-24-16-4-6-17(7-5-16)27(31)32/h4-9,14H,10-13H2,1-3H3,(H,23,28)
InChIKey
BYMNHMLASYXHRV-UHFFFAOYSA-N
Compound name
methyl 3-[3-acetamido-N-(3-methoxy-3-oxopropyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

471.17538 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.18266 209.5
[M+Na]+ 494.16460 210.0
[M-H]- 470.16810 218.9
[M+NH4]+ 489.20920 216.1
[M+K]+ 510.13854 207.1
[M+H-H2O]+ 454.17264 202.2
[M+HCOO]- 516.17358 237.6
[M+CH3COO]- 530.18923 245.3
[M+Na-2H]- 492.15005 212.2
[M]+ 471.17483 214.4
[M]- 471.17593 214.4
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