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]+ 337.15468 180.4
[M+Na]+ 359.13662 192.3
[M+NH4]+ 354.18122 187.5
[M+K]+ 375.11056 187.5
[M-H]- 335.14012 183.5
[M+Na-2H]- 357.12207 185.6
[M]+ 336.14685 183.0
[M]- 336.14795 183.0
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