CID 54753299

Dtxsid401335230

Structural Information

Molecular Formula
C17H14ClNO2
SMILES
CN1C[C@H]2[C@H](C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
InChI
InChI=1S/C17H14ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8,13,16H,9H2,1H3/t13-,16-/m1/s1
InChIKey
OOUVAHYYJVOIIB-CZUORRHYSA-N
Compound name
(2S,6S)-17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

299.07132 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07860 166.0
[M+Na]+ 322.06054 177.5
[M-H]- 298.06404 173.3
[M+NH4]+ 317.10514 184.2
[M+K]+ 338.03448 175.0
[M+H-H2O]+ 282.06858 160.7
[M+HCOO]- 344.06952 179.0
[M+CH3COO]- 358.08517 178.2
[M+Na-2H]- 320.04599 170.3
[M]+ 299.07077 167.0
[M]- 299.07187 167.0
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

patents stripe