PubChemLite - Schembl9655633 (C29H33N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N(CCCOC2=C(C=C(C=C2OC)CC3=CN=C(N=C3N)N)OC)C4=CCC(=S(=O)=O)C=C4

InChI

InChI=1S/C29H33N5O5S/c1-19-5-7-22(8-6-19)34(23-9-11-24(12-10-23)40(35)36)13-4-14-39-27-25(37-2)16-20(17-26(27)38-3)15-21-18-32-29(31)33-28(21)30/h5-11,16-18H,4,12-15H2,1-3H3,(H4,30,31,32,33)

InChIKey

LYFNLOVCXXTHCC-UHFFFAOYSA-N

Compound name

5-[[3,5-dimethoxy-4-[3-(4-methyl-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)anilino)propoxy]phenyl]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]+	564.22748	236.1
[M+Na]+	586.20942	240.1
[M-H]-	562.21292	245.9
[M+NH4]+	581.25402	236.4
[M+K]+	602.18336	234.5
[M+H-H2O]+	546.21746	222.5
[M+HCOO]-	608.21840	250.9
[M+CH3COO]-	622.23405	262.3
[M+Na-2H]-	584.19487	233.2
[M]+	563.21965	240.4
[M]-	563.22075	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.22748

236.1

[M+Na]+

586.20942

240.1

[M-H]-

562.21292

245.9

[M+NH4]+

581.25402

236.4

[M+K]+

602.18336

234.5

[M+H-H2O]+

546.21746

222.5

[M+HCOO]-

608.21840

250.9

[M+CH3COO]-

622.23405

262.3

[M+Na-2H]-

584.19487

233.2

[M]+

563.21965

240.4

[M]-

563.22075

240.4

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

Schembl9655633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe