PubChemLite - 2378781-20-3 (C29H37N7O)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CCCNC(=O)C1=CC2=C(N1)C=CC(=C2)NC3=NC=CC(=N3)C4=CN=CC=C4

InChI

InChI=1S/C29H37N7O/c1-3-5-16-36(17-6-4-2)18-8-14-31-28(37)27-20-23-19-24(10-11-25(23)34-27)33-29-32-15-12-26(35-29)22-9-7-13-30-21-22/h7,9-13,15,19-21,34H,3-6,8,14,16-18H2,1-2H3,(H,31,37)(H,32,33,35)

InChIKey

LHGSEBHSQMFIQT-UHFFFAOYSA-N

Compound name

N-[3-(dibutylamino)propyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide

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]+	500.31325	221.5
[M+Na]+	522.29519	224.1
[M-H]-	498.29869	226.2
[M+NH4]+	517.33979	224.1
[M+K]+	538.26913	216.2
[M+H-H2O]+	482.30323	207.6
[M+HCOO]-	544.30417	239.9
[M+CH3COO]-	558.31982	250.5
[M+Na-2H]-	520.28064	224.1
[M]+	499.30542	224.4
[M]-	499.30652	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.31325

221.5

[M+Na]+

522.29519

224.1

[M-H]-

498.29869

226.2

[M+NH4]+

517.33979

224.1

[M+K]+

538.26913

216.2

[M+H-H2O]+

482.30323

207.6

[M+HCOO]-

544.30417

239.9

[M+CH3COO]-

558.31982

250.5

[M+Na-2H]-

520.28064

224.1

[M]+

499.30542

224.4

[M]-

499.30652

224.4

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

2378781-20-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe