CID 88858

21295-57-8

Structural Information

Molecular Formula
C23H22N2O2
SMILES
CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)NC5CCCCC5
InChI
InChI=1S/C23H22N2O2/c1-25-19-12-11-18(24-14-7-3-2-4-8-14)22-21(19)17(13-20(25)26)15-9-5-6-10-16(15)23(22)27/h5-6,9-14,24H,2-4,7-8H2,1H3
InChIKey
JZGUXCXDBKBCDN-UHFFFAOYSA-N
Compound name
10-(cyclohexylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

894
Patents

358.16812 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.175396 184.5
[M+Na]+ 381.157338 191.4
[M-H]- 357.160844 190.8
[M+NH4]+ 376.201943 198.4
[M+K]+ 397.131278 184.5
[M+H-H2O]+ 341.165380 173.5
[M+HCOO]- 403.166321 199.0
[M+CH3COO]- 417.181971 193.5
[M+Na-2H]- 379.142786 189.2
[M]+ 358.16757142 182.0
[M]- 358.16866858 182.0
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

patents stripe