CID 3044280

Rmi 61218

Structural Information

Molecular Formula
C21H20N2O3
SMILES
COC(=O)N1CCN(CC1)C2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42
InChI
InChI=1S/C21H20N2O3/c1-26-21(25)23-12-10-22(11-13-23)19-14-15-6-2-3-7-16(15)20(24)18-9-5-4-8-17(18)19/h2-9,14H,10-13H2,1H3
InChIKey
LKWVTOQCFSRPTM-UHFFFAOYSA-N
Compound name
methyl 4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1474 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15468 182.4
[M+Na]+ 371.13662 189.6
[M-H]- 347.14012 189.2
[M+NH4]+ 366.18122 194.0
[M+K]+ 387.11056 188.6
[M+H-H2O]+ 331.14466 173.4
[M+HCOO]- 393.14560 197.9
[M+CH3COO]- 407.16125 191.8
[M+Na-2H]- 369.12207 186.4
[M]+ 348.14685 180.0
[M]- 348.14795 180.0
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.