CID 108041

Sepimostat

Structural Information

Molecular Formula
C21H19N5O2
SMILES
C1CN=C(N1)NC2=CC=C(C=C2)C(=O)OC3=CC4=C(C=C3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
InChIKey
QMRJOIUGPCVZPH-UHFFFAOYSA-N
Compound name
(6-carbamimidoylnaphthalen-2-yl) 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

332
Patents

373.15387 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16115 188.2
[M+Na]+ 396.14309 199.0
[M+NH4]+ 391.18769 194.1
[M+K]+ 412.11703 194.8
[M-H]- 372.14659 193.7
[M+Na-2H]- 394.12854 195.5
[M]+ 373.15332 190.9
[M]- 373.15442 190.9
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