PubChemLite - Schembl9654197 (C25H25N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CQOAJEGQYQETHX-UHFFFAOYSA-N

Compound name

5-[[3-[(4-aminophenyl)-(4-sulfonylcyclohexa-1,5-dien-1-yl)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	216.1
[M+Na]+	514.15194	221.4
[M-H]-	490.15544	224.7
[M+NH4]+	509.19654	218.5
[M+K]+	530.12588	214.3
[M+H-H2O]+	474.15998	204.0
[M+HCOO]-	536.16092	230.3
[M+CH3COO]-	550.17657	245.2
[M+Na-2H]-	512.13739	214.2
[M]+	491.16217	215.1
[M]-	491.16327	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17000

216.1

[M+Na]+

514.15194

221.4

[M-H]-

490.15544

224.7

[M+NH4]+

509.19654

218.5

[M+K]+

530.12588

214.3

[M+H-H2O]+

474.15998

204.0

[M+HCOO]-

536.16092

230.3

[M+CH3COO]-

550.17657

245.2

[M+Na-2H]-

512.13739

214.2

[M]+

491.16217

215.1

[M]-

491.16327

215.1

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

Schembl9654197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe