CID 338400

81684-73-3

Structural Information

Molecular Formula
C21H14N2O2
SMILES
CN1C2=CC=CC=C2N=CC3=C1OC4=C(C3=O)C5=CC=CC=C5C=C4
InChI
InChI=1S/C21H14N2O2/c1-23-17-9-5-4-8-16(17)22-12-15-20(24)19-14-7-3-2-6-13(14)10-11-18(19)25-21(15)23/h2-12H,1H3
InChIKey
BNLZNLCEDWXLGQ-UHFFFAOYSA-N
Compound name
15-methyl-13-oxa-15,22-diazapentacyclo[12.9.0.03,12.04,9.016,21]tricosa-1(14),3(12),4,6,8,10,16,18,20,22-decaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.10553 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11281 176.7
[M+Na]+ 349.09475 189.6
[M-H]- 325.09825 184.6
[M+NH4]+ 344.13935 190.7
[M+K]+ 365.06869 187.3
[M+H-H2O]+ 309.10279 168.6
[M+HCOO]- 371.10373 194.1
[M+CH3COO]- 385.11938 188.4
[M+Na-2H]- 347.08020 187.2
[M]+ 326.10498 179.3
[M]- 326.10608 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

No patent data available for this compound.