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 179.9
[M+Na]+ 359.13662 187.2
[M-H]- 335.14012 186.9
[M+NH4]+ 354.18122 193.8
[M+K]+ 375.11056 185.7
[M+H-H2O]+ 319.14466 171.3
[M+HCOO]- 381.14560 197.2
[M+CH3COO]- 395.16125 189.9
[M+Na-2H]- 357.12207 182.4
[M]+ 336.14685 179.3
[M]- 336.14795 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