CID 66753191

Niperotidine

Structural Information

Molecular Formula
C20H26N4O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NCC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3
InChIKey
HXRSXEDVVARPHP-UHFFFAOYSA-N
Compound name
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

708
Patents

434.16238 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16966 202.6
[M+Na]+ 457.15160 209.3
[M+NH4]+ 452.19620 207.8
[M+K]+ 473.12554 209.3
[M-H]- 433.15510 210.8
[M+Na-2H]- 455.13705 203.7
[M]+ 434.16183 205.8
[M]- 434.16293 205.8
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

patents stripe