PubChemLite - Chembl4166974 (C26H31N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)NC=C2CN3CCC(CC3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)N

InChI

InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1

InChIKey

HAGXHOXTZOWANA-QHCPKHFHSA-N

Compound name

(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	430.26015	200.6
[M+Na]+	452.24209	204.8
[M-H]-	428.24559	205.6
[M+NH4]+	447.28669	209.3
[M+K]+	468.21603	196.4
[M+H-H2O]+	412.25013	190.5
[M+HCOO]-	474.25107	214.8
[M+CH3COO]-	488.26672	207.0
[M+Na-2H]-	450.22754	199.0
[M]+	429.25232	196.1
[M]-	429.25342	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.26015

200.6

[M+Na]+

452.24209

204.8

[M-H]-

428.24559

205.6

[M+NH4]+

447.28669

209.3

[M+K]+

468.21603

196.4

[M+H-H2O]+

412.25013

190.5

[M+HCOO]-

474.25107

214.8

[M+CH3COO]-

488.26672

207.0

[M+Na-2H]-

450.22754

199.0

[M]+

429.25232

196.1

[M]-

429.25342

196.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl4166974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe