PubChemLite - Seralutinib (C27H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN=C1)C(=O)NC2=CC=CC(=C2)[C@H](C)NC3=NC(=CN=C3)C4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33)/t18-/m0/s1

InChIKey

JHJNPOSPVGRIAN-SFHVURJKSA-N

Compound name

N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-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]+	470.21868	216.4
[M+Na]+	492.20062	221.3
[M-H]-	468.20412	225.0
[M+NH4]+	487.24522	218.6
[M+K]+	508.17456	215.3
[M+H-H2O]+	452.20866	202.1
[M+HCOO]-	514.20960	235.0
[M+CH3COO]-	528.22525	243.1
[M+Na-2H]-	490.18607	218.4
[M]+	469.21085	218.4
[M]-	469.21195	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21868

216.4

[M+Na]+

492.20062

221.3

[M-H]-

468.20412

225.0

[M+NH4]+

487.24522

218.6

[M+K]+

508.17456

215.3

[M+H-H2O]+

452.20866

202.1

[M+HCOO]-

514.20960

235.0

[M+CH3COO]-

528.22525

243.1

[M+Na-2H]-

490.18607

218.4

[M]+

469.21085

218.4

[M]-

469.21195

218.4

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

Seralutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe