CID 11395034

Schembl4780890

Structural Information

Molecular Formula
C22H31N3O3
SMILES
C1CC2C(=O)N(C(=O)N2C1)CCCCCCNCC3CCC4=CC=CC=C4O3
InChI
InChI=1S/C22H31N3O3/c26-21-19-9-7-15-24(19)22(27)25(21)14-6-2-1-5-13-23-16-18-12-11-17-8-3-4-10-20(17)28-18/h3-4,8,10,18-19,23H,1-2,5-7,9,11-16H2
InChIKey
YPHKZFULFHHSKA-UHFFFAOYSA-N
Compound name
2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

385.23654 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.24382 194.4
[M+Na]+ 408.22576 197.8
[M-H]- 384.22926 199.1
[M+NH4]+ 403.27036 206.9
[M+K]+ 424.19970 193.2
[M+H-H2O]+ 368.23380 185.5
[M+HCOO]- 430.23474 208.2
[M+CH3COO]- 444.25039 222.7
[M+Na-2H]- 406.21121 191.9
[M]+ 385.23599 193.4
[M]- 385.23709 193.4
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