CID 2787063

Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate

Structural Information

Molecular Formula
C21H22N4O8
SMILES
COC(=O)C(CCCCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27)
InChIKey
WHJBDEUJUMNSJS-UHFFFAOYSA-N
Compound name
methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

458.14377 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.151046 203.9
[M+Na]+ 481.132988 220.6
[M-H]- 457.136494 215.8
[M+NH4]+ 476.177593 217.8
[M+K]+ 497.106928 193.0
[M+H-H2O]+ 441.141030 202.1
[M+HCOO]- 503.141971 219.5
[M+CH3COO]- 517.157621 223.5
[M+Na-2H]- 479.118436 207.1
[M]+ 458.14322142 196.3
[M]- 458.14431858 196.3
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