CID 3087818

Brn 3562593

Structural Information

Molecular Formula
C20H20N2O3
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CCC[C@@H]3C=N2)OCC4=CC=CC=C4
InChI
InChI=1S/C20H20N2O3/c1-24-18-10-16-17(21-12-15-8-5-9-22(15)20(16)23)11-19(18)25-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,15H,5,8-9,13H2,1H3/t15-/m1/s1
InChIKey
PXXBSLZVZRNTAD-OAHLLOKOSA-N
Compound name
(6aR)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

336.1474 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.154676 179.9
[M+Na]+ 359.136618 187.2
[M-H]- 335.140124 186.9
[M+NH4]+ 354.181223 193.8
[M+K]+ 375.110558 185.7
[M+H-H2O]+ 319.144660 171.3
[M+HCOO]- 381.145601 197.2
[M+CH3COO]- 395.161251 189.9
[M+Na-2H]- 357.122066 182.4
[M]+ 336.14685142 179.3
[M]- 336.14794858 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe