CID 67177374

Aderamastat

Structural Information

Molecular Formula
C21H18N2O4S
SMILES
CC1=CC(=CC=C1)COC2=CC=C(C=C2)SC3=C(OC=C3)C4C(=O)NC(=O)N4
InChI
InChI=1S/C21H18N2O4S/c1-13-3-2-4-14(11-13)12-27-15-5-7-16(8-6-15)28-17-9-10-26-19(17)18-20(24)23-21(25)22-18/h2-11,18H,12H2,1H3,(H2,22,23,24,25)
InChIKey
CXEKSVVDMIAMLF-UHFFFAOYSA-N
Compound name
5-[3-[4-[(3-methylphenyl)methoxy]phenyl]sulfanylfuran-2-yl]imidazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

34
Patents

394.09872 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10600 191.8
[M+Na]+ 417.08794 200.3
[M-H]- 393.09144 201.4
[M+NH4]+ 412.13254 201.8
[M+K]+ 433.06188 194.5
[M+H-H2O]+ 377.09598 184.2
[M+HCOO]- 439.09692 205.6
[M+CH3COO]- 453.11257 201.5
[M+Na-2H]- 415.07339 187.3
[M]+ 394.09817 193.9
[M]- 394.09927 193.9
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