CID 392048

Nsc691844

Structural Information

Molecular Formula
C20H21N5O3
SMILES
CN(C)CCCN1C=NC2=C3C=C(C=CC3=NC4=C(C=CC1=C42)[N+](=O)[O-])OC
InChI
InChI=1S/C20H21N5O3/c1-23(2)9-4-10-24-12-21-19-14-11-13(28-3)5-6-15(14)22-20-17(25(26)27)8-7-16(24)18(19)20/h5-8,11-12H,4,9-10H2,1-3H3
InChIKey
SWEDAZZFQBADIV-UHFFFAOYSA-N
Compound name
3-(4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17),15-octaen-14-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.16443 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17171 189.5
[M+Na]+ 402.15365 196.5
[M-H]- 378.15715 192.4
[M+NH4]+ 397.19825 199.8
[M+K]+ 418.12759 188.1
[M+H-H2O]+ 362.16169 182.2
[M+HCOO]- 424.16263 207.5
[M+CH3COO]- 438.17828 224.2
[M+Na-2H]- 400.13910 199.8
[M]+ 379.16388 194.4
[M]- 379.16498 194.4
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.