CID 377154

Nsc658356

Structural Information

Molecular Formula
C22H27N5O3
SMILES
CCN(CC)CCN1CCNC2=C3C=C(C=CC3=NC4=C(C=CC1=C24)[N+](=O)[O-])OC
InChI
InChI=1S/C22H27N5O3/c1-4-25(5-2)12-13-26-11-10-23-21-16-14-15(30-3)6-7-17(16)24-22-19(27(28)29)9-8-18(26)20(21)22/h6-9,14,23H,4-5,10-13H2,1-3H3
InChIKey
ALZPIPCMTONTND-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(13-methoxy-2-nitro-6,9,17-triazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),10,12,14,16-heptaen-6-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.2114 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.21868 201.1
[M+Na]+ 432.20062 206.2
[M-H]- 408.20412 204.1
[M+NH4]+ 427.24522 209.6
[M+K]+ 448.17456 202.0
[M+H-H2O]+ 392.20866 194.7
[M+HCOO]- 454.20960 215.8
[M+CH3COO]- 468.22525 226.8
[M+Na-2H]- 430.18607 208.6
[M]+ 409.21085 201.0
[M]- 409.21195 201.0
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.