CID 387583

Nsc681540

Structural Information

Molecular Formula
C27H29N5O2
SMILES
CCNC1=C(N=C(C=C1)C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC5=C(N4)C=CC(=C5)OC
InChI
InChI=1S/C27H29N5O2/c1-3-28-24-12-11-22(19-7-5-4-6-8-19)30-26(24)31-13-15-32(16-14-31)27(33)25-18-20-17-21(34-2)9-10-23(20)29-25/h4-12,17-18,28-29H,3,13-16H2,1-2H3
InChIKey
NWDCLWMUXJBJCB-UHFFFAOYSA-N
Compound name
[4-[3-(ethylamino)-6-phenyl-2-pyridinyl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.23212 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.239396 211.7
[M+Na]+ 478.221338 216.8
[M-H]- 454.224844 218.4
[M+NH4]+ 473.265943 215.6
[M+K]+ 494.195278 208.3
[M+H-H2O]+ 438.229380 198.1
[M+HCOO]- 500.230321 225.0
[M+CH3COO]- 514.245971 217.6
[M+Na-2H]- 476.206786 211.4
[M]+ 455.23157142 209.2
[M]- 455.23266858 209.2
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.