CID 372345

Nsc647404

Structural Information

Molecular Formula
C21H16ClNO4
SMILES
CC(=O)OC12C(C3C1(C(=O)N(C3=O)C)Cl)C4=CC=CC=C4C5=CC=CC=C25
InChI
InChI=1S/C21H16ClNO4/c1-11(24)27-21-15-10-6-5-8-13(15)12-7-3-4-9-14(12)16(21)17-18(25)23(2)19(26)20(17,21)22/h3-10,16-17H,1-2H3
InChIKey
HJLALHCILCKSMC-UHFFFAOYSA-N
Compound name
(19-chloro-17-methyl-16,18-dioxo-17-azapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.07678 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08406 184.3
[M+Na]+ 404.06600 195.7
[M-H]- 380.06950 190.5
[M+NH4]+ 399.11060 199.4
[M+K]+ 420.03994 191.8
[M+H-H2O]+ 364.07404 173.6
[M+HCOO]- 426.07498 194.2
[M+CH3COO]- 440.09063 195.0
[M+Na-2H]- 402.05145 187.8
[M]+ 381.07623 199.0
[M]- 381.07733 199.0
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

No patent data available for this compound.