CID 206449

Brn 5326798

Structural Information

Molecular Formula
C24H27N3O
SMILES
CC(=O)CCN1CCN2[C@H](C1)CC3=C([C@@H]2C4=CC=CC=C4)NC5=CC=CC=C35
InChI
InChI=1S/C24H27N3O/c1-17(28)11-12-26-13-14-27-19(16-26)15-21-20-9-5-6-10-22(20)25-23(21)24(27)18-7-3-2-4-8-18/h2-10,19,24-25H,11-16H2,1H3/t19-,24-/m0/s1
InChIKey
JKQFBVMSRJZSMF-CYFREDJKSA-N
Compound name
4-[(2S,8S)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.21542 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.222696 192.9
[M+Na]+ 396.204638 198.6
[M-H]- 372.208144 195.6
[M+NH4]+ 391.249243 204.3
[M+K]+ 412.178578 190.0
[M+H-H2O]+ 356.212680 181.5
[M+HCOO]- 418.213621 202.9
[M+CH3COO]- 432.229271 199.9
[M+Na-2H]- 394.190086 193.4
[M]+ 373.21487142 188.9
[M]- 373.21596858 188.9
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.