CID 3087305

Fce 24778

Structural Information

Molecular Formula
C20H22N4O3
SMILES
C[N+]1(C[C@@H](C2=CC3=C4C(=CNC4=CC=C3)C[C@H]21)CN5CCC(=O)NC5=O)[O-]
InChI
InChI=1S/C20H22N4O3/c1-24(27)11-14(10-23-6-5-18(25)22-20(23)26)15-7-12-3-2-4-16-19(12)13(9-21-16)8-17(15)24/h2-4,7,9,14,17,21H,5-6,8,10-11H2,1H3,(H,22,25,26)/t14-,17+,24?/m0/s1
InChIKey
JDWJMNBZKJZIQF-ZFHMZADWSA-N
Compound name
1-[[(4S,7R)-6-methyl-6-oxido-11-aza-6-azoniatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl]-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1692 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17648 191.9
[M+Na]+ 389.15842 199.3
[M-H]- 365.16192 194.1
[M+NH4]+ 384.20302 204.8
[M+K]+ 405.13236 189.0
[M+H-H2O]+ 349.16646 186.2
[M+HCOO]- 411.16740 200.7
[M+CH3COO]- 425.18305 203.7
[M+Na-2H]- 387.14387 193.3
[M]+ 366.16865 183.9
[M]- 366.16975 183.9
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.