PubChemLite - 837422-57-8 (C32H36N6O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C

InChI

InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)

InChIKey

NBTNHSGBRGTFJS-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

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]+	569.28708	241.5
[M+Na]+	591.26902	243.9
[M-H]-	567.27252	251.9
[M+NH4]+	586.31362	238.2
[M+K]+	607.24296	238.5
[M+H-H2O]+	551.27706	224.3
[M+HCOO]-	613.27800	254.9
[M+CH3COO]-	627.29365	245.2
[M+Na-2H]-	589.25447	239.8
[M]+	568.27925	242.1
[M]-	568.28035	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.28708

241.5

[M+Na]+

591.26902

243.9

[M-H]-

567.27252

251.9

[M+NH4]+

586.31362

238.2

[M+K]+

607.24296

238.5

[M+H-H2O]+

551.27706

224.3

[M+HCOO]-

613.27800

254.9

[M+CH3COO]-

627.29365

245.2

[M+Na-2H]-

589.25447

239.8

[M]+

568.27925

242.1

[M]-

568.28035

242.1

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

837422-57-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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