CID 24837764

103680-27-9

Structural Information

Molecular Formula
C32H41N5O2
SMILES
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4/C(=N\OCCN6CCN(CC6)C7=CC=CC=C7OC)/C2
InChI
InChI=1S/C32H41N5O2/c1-3-32-14-8-15-36-16-13-25-24-9-4-5-10-26(24)37(30(25)31(32)36)29(23-32)33-39-22-21-34-17-19-35(20-18-34)27-11-6-7-12-28(27)38-2/h4-7,9-12,31H,3,8,13-23H2,1-2H3/b33-29-/t31-,32+/m1/s1
InChIKey
YASIAFPLIZSQLL-VAKYVVAYSA-N
Compound name
(Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.32605 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.33333 228.1
[M+Na]+ 550.31527 229.6
[M-H]- 526.31877 232.1
[M+NH4]+ 545.35987 234.8
[M+K]+ 566.28921 221.5
[M+H-H2O]+ 510.32331 210.5
[M+HCOO]- 572.32425 232.2
[M+CH3COO]- 586.33990 230.7
[M+Na-2H]- 548.30072 226.7
[M]+ 527.32550 224.6
[M]- 527.32660 224.6
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.