CID 16074466

(diisopropylamino)methyl-(4-nitrophenyl)-oxo-[?]carbonitrile

Structural Information

Molecular Formula
C27H27N5O4
SMILES
CC(C)N(CC1CN2C3=CC=CC=C3C4=C2C(=C(C(=O)N4C5=CC=C(C=C5)[N+](=O)[O-])C#N)O1)C(C)C
InChI
InChI=1S/C27H27N5O4/c1-16(2)29(17(3)4)14-20-15-30-23-8-6-5-7-21(23)24-25(30)26(36-20)22(13-28)27(33)31(24)18-9-11-19(12-10-18)32(34)35/h5-12,16-17,20H,14-15H2,1-4H3
InChIKey
JZXMIGPNGHFXEU-UHFFFAOYSA-N
Compound name
3-[[di(propan-2-yl)amino]methyl]-8-(4-nitrophenyl)-7-oxo-4-oxa-1,8-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.2063 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.21358 225.2
[M+Na]+ 508.19552 232.2
[M-H]- 484.19902 229.6
[M+NH4]+ 503.24012 230.7
[M+K]+ 524.16946 221.1
[M+H-H2O]+ 468.20356 211.5
[M+HCOO]- 530.20450 236.0
[M+CH3COO]- 544.22015 250.1
[M+Na-2H]- 506.18097 225.5
[M]+ 485.20575 222.9
[M]- 485.20685 222.9
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.