CID 451678

Dupont xa259

Structural Information

Molecular Formula
C21H18N2O3
SMILES
C1=CC=C(C=C1)COC(=O)C[C@H]2C(=O)NC3=CC=CC=C3C4=CC=CN24
InChI
InChI=1S/C21H18N2O3/c24-20(26-14-15-7-2-1-3-8-15)13-19-21(25)22-17-10-5-4-9-16(17)18-11-6-12-23(18)19/h1-12,19H,13-14H2,(H,22,25)/t19-/m0/s1
InChIKey
LONANILIWKPVLT-IBGZPJMESA-N
Compound name
benzyl 2-[(5S)-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.13174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 182.5
[M+Na]+ 369.120958 189.2
[M-H]- 345.124464 188.5
[M+NH4]+ 364.165563 195.1
[M+K]+ 385.094898 186.9
[M+H-H2O]+ 329.129000 174.4
[M+HCOO]- 391.129941 198.9
[M+CH3COO]- 405.145591 191.8
[M+Na-2H]- 367.106406 184.9
[M]+ 346.13119142 180.4
[M]- 346.13228858 180.4
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

No patent data available for this compound.