CID 454734

136817-78-2

Structural Information

Molecular Formula
C22H27N5O2
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=C(C=C4)CO
InChI
InChI=1S/C22H27N5O2/c1-15(2)24-18-4-3-7-23-21(18)26-8-10-27(11-9-26)22(29)20-13-17-6-5-16(14-28)12-19(17)25-20/h3-7,12-13,15,24-25,28H,8-11,14H2,1-2H3
InChIKey
FDFWLHGPOUPMBP-UHFFFAOYSA-N
Compound name
[6-(hydroxymethyl)-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.21646 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.22374 195.6
[M+Na]+ 416.20568 200.3
[M-H]- 392.20918 198.2
[M+NH4]+ 411.25028 201.9
[M+K]+ 432.17962 193.2
[M+H-H2O]+ 376.21372 184.2
[M+HCOO]- 438.21466 207.3
[M+CH3COO]- 452.23031 202.0
[M+Na-2H]- 414.19113 195.0
[M]+ 393.21591 191.7
[M]- 393.21701 191.7
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.