CID 3072508

Brn 5841077

Structural Information

Molecular Formula
C23H34N6O6S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)NCCCN3CCOCC3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C23H34N6O6S/c1-26(2)16-18-4-5-19(35-18)17-36-13-7-25-21-14-20(22(28(30)31)15-23(21)29(32)33)24-6-3-8-27-9-11-34-12-10-27/h4-5,14-15,24-25H,3,6-13,16-17H2,1-2H3
InChIKey
YCFVMRRJBBQZHF-UHFFFAOYSA-N
Compound name
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.2261 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.23338 222.3
[M+Na]+ 545.21532 229.4
[M+NH4]+ 540.25992 225.8
[M+K]+ 561.18926 229.6
[M-H]- 521.21882 231.6
[M+Na-2H]- 543.20077 224.7
[M]+ 522.22555 225.6
[M]- 522.22665 225.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.