CID 3077650

135017-19-5

Structural Information

Molecular Formula
C18H26N4O3
SMILES
CNC1=C(C(=O)C1=O)NCCNCC2=CC=C(O2)CN3CCCCC3
InChI
InChI=1S/C18H26N4O3/c1-19-15-16(18(24)17(15)23)21-8-7-20-11-13-5-6-14(25-13)12-22-9-3-2-4-10-22/h5-6,19-21H,2-4,7-12H2,1H3
InChIKey
MHEYYCIJBBHMEF-UHFFFAOYSA-N
Compound name
3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

346.2005 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.20778 180.5
[M+Na]+ 369.18972 182.6
[M-H]- 345.19322 188.6
[M+NH4]+ 364.23432 185.1
[M+K]+ 385.16366 183.3
[M+H-H2O]+ 329.19776 164.7
[M+HCOO]- 391.19870 202.1
[M+CH3COO]- 405.21435 222.3
[M+Na-2H]- 367.17517 181.6
[M]+ 346.19995 189.0
[M]- 346.20105 189.0
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