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]+ 459.15105 203.9
[M+Na]+ 481.13299 220.6
[M-H]- 457.13649 215.8
[M+NH4]+ 476.17759 217.8
[M+K]+ 497.10693 193.0
[M+H-H2O]+ 441.14103 202.1
[M+HCOO]- 503.14197 219.5
[M+CH3COO]- 517.15762 223.5
[M+Na-2H]- 479.11844 207.1
[M]+ 458.14322 196.3
[M]- 458.14432 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.