PubChemLite - Drs-506 (C29H34N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NCCCOC2=C(C=C(C=C2OC)CC3=CN=C(N=C3N)N)OC)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C29H34N6O5S/c1-18-13-22(7-10-26(18)41(36,37)23-8-5-21(30)6-9-23)33-11-4-12-40-27-24(38-2)15-19(16-25(27)39-3)14-20-17-34-29(32)35-28(20)31/h5-10,13,15-17,33H,4,11-12,14,30H2,1-3H3,(H4,31,32,34,35)

InChIKey

VWMJSZIPLKERBZ-UHFFFAOYSA-N

Compound name

5-[[4-[3-[4-(4-aminophenyl)sulfonyl-3-methylanilino]propoxy]-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]+	579.23842	239.4
[M+Na]+	601.22036	244.3
[M-H]-	577.22386	248.1
[M+NH4]+	596.26496	238.5
[M+K]+	617.19430	238.0
[M+H-H2O]+	561.22840	226.2
[M+HCOO]-	623.22934	254.7
[M+CH3COO]-	637.24499	266.4
[M+Na-2H]-	599.20581	239.7
[M]+	578.23059	243.5
[M]-	578.23169	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.23842

239.4

[M+Na]+

601.22036

244.3

[M-H]-

577.22386

248.1

[M+NH4]+

596.26496

238.5

[M+K]+

617.19430

238.0

[M+H-H2O]+

561.22840

226.2

[M+HCOO]-

623.22934

254.7

[M+CH3COO]-

637.24499

266.4

[M+Na-2H]-

599.20581

239.7

[M]+

578.23059

243.5

[M]-

578.23169

243.5

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

Drs-506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe