PubChemLite - K-155 (C29H33N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NCCCOC3=C(C=C(C=C3OC)CC4=CN=C(N=C4N)N)OC

InChI

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

InChIKey

XIAXKNATPHXHSQ-UHFFFAOYSA-N

Compound name

5-[[3,5-dimethoxy-4-[3-[4-(4-methylphenyl)sulfonylanilino]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	236.6
[M+Na]+	586.20942	241.7
[M-H]-	562.21292	245.6
[M+NH4]+	581.25402	236.6
[M+K]+	602.18336	235.2
[M+H-H2O]+	546.21746	223.3
[M+HCOO]-	608.21840	251.6
[M+CH3COO]-	622.23405	259.9
[M+Na-2H]-	584.19487	237.4
[M]+	563.21965	241.7
[M]-	563.22075	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.22748

236.6

[M+Na]+

586.20942

241.7

[M-H]-

562.21292

245.6

[M+NH4]+

581.25402

236.6

[M+K]+

602.18336

235.2

[M+H-H2O]+

546.21746

223.3

[M+HCOO]-

608.21840

251.6

[M+CH3COO]-

622.23405

259.9

[M+Na-2H]-

584.19487

237.4

[M]+

563.21965

241.7

[M]-

563.22075

241.7

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

K-155

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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