CID 5276588

Schembl9655635

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

520.1893 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.19658 222.2
[M+Na]+ 543.17852 226.5
[M-H]- 519.18202 231.8
[M+NH4]+ 538.22312 223.8
[M+K]+ 559.15246 220.2
[M+H-H2O]+ 503.18656 209.3
[M+HCOO]- 565.18750 238.5
[M+CH3COO]- 579.20315 255.3
[M+Na-2H]- 541.16397 221.4
[M]+ 520.18875 222.6
[M]- 520.18985 222.6
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.