CID 5271326

K-220

Structural Information

Molecular Formula
C26H28N6O4S
SMILES
COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32)
InChIKey
XQAWVWHATMFVDD-UHFFFAOYSA-N
Compound name
5-[[4-[2-[4-(4-aminophenyl)sulfonylanilino]ethoxy]-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

520.1893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.19658 221.9
[M+Na]+ 543.17852 227.3
[M-H]- 519.18202 230.6
[M+NH4]+ 538.22312 223.0
[M+K]+ 559.15246 220.0
[M+H-H2O]+ 503.18656 209.3
[M+HCOO]- 565.18750 238.3
[M+CH3COO]- 579.20315 252.9
[M+Na-2H]- 541.16397 224.7
[M]+ 520.18875 223.0
[M]- 520.18985 223.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.