CID 5276580

2,4-diamino-5-[3,5-dimethoxy-4-(4'-nitrophenyl-4-sulphonylphenyl)-methoxybenzyl]-pyrimidine

Structural Information

Molecular Formula
C26H25N5O7S
SMILES
COC1=CC(=CC(=C1C2=CCC(=S(=O)=O)C=C2C3=CC=C(C=C3)[N+](=O)[O-])OC)C(C4=CN=C(N=C4N)N)OC
InChI
InChI=1S/C26H25N5O7S/c1-36-21-10-15(24(38-3)20-13-29-26(28)30-25(20)27)11-22(37-2)23(21)18-9-8-17(39(34)35)12-19(18)14-4-6-16(7-5-14)31(32)33/h4-7,9-13,24H,8H2,1-3H3,(H4,27,28,29,30)
InChIKey
BLOUVHPYBYNGPK-UHFFFAOYSA-N
Compound name
5-[[3,5-dimethoxy-4-[6-(4-nitrophenyl)-4-sulfonylcyclohexa-1,5-dien-1-yl]phenyl]-methoxymethyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.14746 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.15474 227.2
[M+Na]+ 574.13668 230.1
[M-H]- 550.14018 236.2
[M+NH4]+ 569.18128 226.2
[M+K]+ 590.11062 220.9
[M+H-H2O]+ 534.14472 218.4
[M+HCOO]- 596.14566 240.9
[M+CH3COO]- 610.16131 248.6
[M+Na-2H]- 572.12213 227.1
[M]+ 551.14691 227.4
[M]- 551.14801 227.4
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.