PubChemLite - Lexibulin (C24H30N6O2)

Structural Information

Molecular Formula

SMILES

CCC[C@@H](C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC

InChI

InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1

InChIKey

MTJHLONVHHPNSI-IBGZPJMESA-N

Compound name

1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea

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]+	435.25028	208.8
[M+Na]+	457.23222	212.7
[M-H]-	433.23572	214.3
[M+NH4]+	452.27682	213.0
[M+K]+	473.20616	207.1
[M+H-H2O]+	417.24026	195.8
[M+HCOO]-	479.24120	228.5
[M+CH3COO]-	493.25685	239.4
[M+Na-2H]-	455.21767	211.2
[M]+	434.24245	210.3
[M]-	434.24355	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.25028

208.8

[M+Na]+

457.23222

212.7

[M-H]-

433.23572

214.3

[M+NH4]+

452.27682

213.0

[M+K]+

473.20616

207.1

[M+H-H2O]+

417.24026

195.8

[M+HCOO]-

479.24120

228.5

[M+CH3COO]-

493.25685

239.4

[M+Na-2H]-

455.21767

211.2

[M]+

434.24245

210.3

[M]-

434.24355

210.3

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

Lexibulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe