CID 5747719

2-(3-(1,1-(dimethylethyl)amino)-2-hydroxypropoxy)-n-(1h-indol-4-yl)-5-nitrobenzamide hcl

Structural Information

Molecular Formula
C22H26N4O5
SMILES
CC(C)(C)NCC(COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=CC=CC3=C2C=CN3)O
InChI
InChI=1S/C22H26N4O5/c1-22(2,3)24-12-15(27)13-31-20-8-7-14(26(29)30)11-17(20)21(28)25-19-6-4-5-18-16(19)9-10-23-18/h4-11,15,23-24,27H,12-13H2,1-3H3,(H,25,28)
InChIKey
CXEQHOBHTLQUTE-UHFFFAOYSA-N
Compound name
2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-(1H-indol-4-yl)-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

426.1903 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19758 197.0
[M+Na]+ 449.17952 199.1
[M-H]- 425.18302 200.8
[M+NH4]+ 444.22412 204.9
[M+K]+ 465.15346 191.3
[M+H-H2O]+ 409.18756 192.8
[M+HCOO]- 471.18850 216.2
[M+CH3COO]- 485.20415 221.6
[M+Na-2H]- 447.16497 202.8
[M]+ 426.18975 196.3
[M]- 426.19085 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

patents stripe