CID 102515013

(-)-4'-methoxycyclopenine

Structural Information

Molecular Formula
C18H16N2O4
SMILES
CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C18H16N2O4/c1-20-16(21)13-5-3-4-6-14(13)19-17(22)18(20)15(24-18)11-7-9-12(23-2)10-8-11/h3-10,15H,1-2H3,(H,19,22)
InChIKey
SWIRFBNCYVYLDV-UHFFFAOYSA-N
Compound name
3'-(4-methoxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

324.111 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 176.8
[M+Na]+ 347.100218 186.9
[M-H]- 323.103724 185.1
[M+NH4]+ 342.144823 184.6
[M+K]+ 363.074158 187.1
[M+H-H2O]+ 307.108260 168.4
[M+HCOO]- 369.109201 192.0
[M+CH3COO]- 383.124851 186.8
[M+Na-2H]- 345.085666 181.2
[M]+ 324.11045142 178.0
[M]- 324.11154858 178.0
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