CID 391102

Nsc689720

Structural Information

Molecular Formula
C22H26N6O5
SMILES
COC1=CC(=CC(=C1OCCCNC2=CC=C(C=C2)[N+](=O)[O-])OC)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C22H26N6O5/c1-31-18-11-14(10-15-13-26-22(24)27-21(15)23)12-19(32-2)20(18)33-9-3-8-25-16-4-6-17(7-5-16)28(29)30/h4-7,11-13,25H,3,8-10H2,1-2H3,(H4,23,24,26,27)
InChIKey
CNCZXJNXDKNYKA-UHFFFAOYSA-N
Compound name
5-[[3,5-dimethoxy-4-[3-(4-nitroanilino)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.19647 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20375 205.9
[M+Na]+ 477.18569 209.6
[M-H]- 453.18919 212.4
[M+NH4]+ 472.23029 209.3
[M+K]+ 493.15963 201.2
[M+H-H2O]+ 437.19373 197.5
[M+HCOO]- 499.19467 228.9
[M+CH3COO]- 513.21032 236.1
[M+Na-2H]- 475.17114 210.6
[M]+ 454.19592 206.7
[M]- 454.19702 206.7
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.