CID 3011412

Schembl2963259

Structural Information

Molecular Formula
C28H29ClN6O2
SMILES
CC1=CC(=C(N1NC(=O)C2=NC=CN=C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=CC=C5OC
InChI
InChI=1S/C28H29ClN6O2/c1-20-17-22(19-33-13-15-34(16-14-33)25-5-3-4-6-26(25)37-2)27(21-7-9-23(29)10-8-21)35(20)32-28(36)24-18-30-11-12-31-24/h3-12,17-18H,13-16,19H2,1-2H3,(H,32,36)
InChIKey
LOQAMDMQRBRIBI-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methylpyrrol-1-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

516.20404 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.21132 225.7
[M+Na]+ 539.19326 231.0
[M-H]- 515.19676 234.0
[M+NH4]+ 534.23786 225.9
[M+K]+ 555.16720 221.9
[M+H-H2O]+ 499.20130 209.8
[M+HCOO]- 561.20224 233.9
[M+CH3COO]- 575.21789 230.5
[M+Na-2H]- 537.17871 222.3
[M]+ 516.20349 225.5
[M]- 516.20459 225.5
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.