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]+ 347.13902 182.5
[M+Na]+ 369.12096 189.2
[M-H]- 345.12446 188.5
[M+NH4]+ 364.16556 195.1
[M+K]+ 385.09490 186.9
[M+H-H2O]+ 329.12900 174.4
[M+HCOO]- 391.12994 198.9
[M+CH3COO]- 405.14559 191.8
[M+Na-2H]- 367.10641 184.9
[M]+ 346.13119 180.4
[M]- 346.13229 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.