PubChemLite - 2,4-pyrimidinediamine, 5-[[3-[[4-[(4-aminophenyl)sulfonyl]phenyl]methoxy]-4-methoxyphenyl]methyl]- (C25H25N5O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OCC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C25H25N5O4S/c1-33-22-11-4-17(12-18-14-29-25(28)30-24(18)27)13-23(22)34-15-16-2-7-20(8-3-16)35(31,32)21-9-5-19(26)6-10-21/h2-11,13-14H,12,15,26H2,1H3,(H4,27,28,29,30)

InChIKey

HOPQFHIEJFVLSE-UHFFFAOYSA-N

Compound name

5-[[3-[[4-(4-aminophenyl)sulfonylphenyl]methoxy]-4-methoxyphenyl]methyl]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]+	492.17000	217.5
[M+Na]+	514.15194	224.4
[M-H]-	490.15544	226.5
[M+NH4]+	509.19654	220.2
[M+K]+	530.12588	217.0
[M+H-H2O]+	474.15998	205.3
[M+HCOO]-	536.16092	233.3
[M+CH3COO]-	550.17657	244.6
[M+Na-2H]-	512.13739	219.5
[M]+	491.16217	218.9
[M]-	491.16327	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17000

217.5

[M+Na]+

514.15194

224.4

[M-H]-

490.15544

226.5

[M+NH4]+

509.19654

220.2

[M+K]+

530.12588

217.0

[M+H-H2O]+

474.15998

205.3

[M+HCOO]-

536.16092

233.3

[M+CH3COO]-

550.17657

244.6

[M+Na-2H]-

512.13739

219.5

[M]+

491.16217

218.9

[M]-

491.16327

218.9

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

2,4-pyrimidinediamine, 5-[[3-[[4-[(4-aminophenyl)sulfonyl]phenyl]methoxy]-4-methoxyphenyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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