PubChemLite - 761439-42-3 (C30H40ClN7O3S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC

InChI

InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)

InChIKey

QQWUGDVOUVUTOY-UHFFFAOYSA-N

Compound name

5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

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]+	614.26748	241.6
[M+Na]+	636.24942	254.2
[M+NH4]+	631.29402	245.2
[M+K]+	652.22336	245.6
[M-H]-	612.25292	248.7
[M+Na-2H]-	634.23487	250.0
[M]+	613.25965	245.9
[M]-	613.26075	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.26748

241.6

[M+Na]+

636.24942

254.2

[M+NH4]+

631.29402

245.2

[M+K]+

652.22336

245.6

[M-H]-

612.25292

248.7

[M+Na-2H]-

634.23487

250.0

[M]+

613.25965

245.9

[M]-

613.26075

245.9

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

761439-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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