PubChemLite - Schembl9655636 (C26H27N5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC(C2=CCC(=S(=O)=O)C=C2)C3=CC=C(C=C3)N)OC)CC4=CN=C(N=C4N)N

InChI

InChI=1S/C26H27N5O5S/c1-34-21-12-15(11-18-14-30-26(29)31-25(18)28)13-22(35-2)24(21)36-23(16-3-7-19(27)8-4-16)17-5-9-20(10-6-17)37(32)33/h3-9,12-14,23H,10-11,27H2,1-2H3,(H4,28,29,30,31)

InChIKey

UZCBVQVQQBXPHI-UHFFFAOYSA-N

Compound name

5-[[4-[(4-aminophenyl)-(4-sulfonylcyclohexa-1,5-dien-1-yl)methoxy]-3,5-dimethoxyphenyl]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]+	522.18058	223.7
[M+Na]+	544.16252	228.8
[M-H]-	520.16602	232.4
[M+NH4]+	539.20712	224.9
[M+K]+	560.13646	222.7
[M+H-H2O]+	504.17056	211.3
[M+HCOO]-	566.17150	237.6
[M+CH3COO]-	580.18715	251.8
[M+Na-2H]-	542.14797	220.9
[M]+	521.17275	224.7
[M]-	521.17385	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.18058

223.7

[M+Na]+

544.16252

228.8

[M-H]-

520.16602

232.4

[M+NH4]+

539.20712

224.9

[M+K]+

560.13646

222.7

[M+H-H2O]+

504.17056

211.3

[M+HCOO]-

566.17150

237.6

[M+CH3COO]-

580.18715

251.8

[M+Na-2H]-

542.14797

220.9

[M]+

521.17275

224.7

[M]-

521.17385

224.7

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

Schembl9655636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe