CID 479081

83158-01-4

Structural Information

Molecular Formula
C26H26N4O3
SMILES
COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C26H26N4O3/c1-31-22-13-20(12-21-15-29-26(28)30-25(21)27)14-23(32-16-18-8-4-2-5-9-18)24(22)33-17-19-10-6-3-7-11-19/h2-11,13-15H,12,16-17H2,1H3,(H4,27,28,29,30)
InChIKey
WANWQMQTCIPXII-UHFFFAOYSA-N
Compound name
5-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.2005 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20778 209.7
[M+Na]+ 465.18972 215.5
[M-H]- 441.19322 218.6
[M+NH4]+ 460.23432 214.1
[M+K]+ 481.16366 208.8
[M+H-H2O]+ 425.19776 195.9
[M+HCOO]- 487.19870 230.5
[M+CH3COO]- 501.21435 217.1
[M+Na-2H]- 463.17517 212.0
[M]+ 442.19995 210.9
[M]- 442.20105 210.9
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

patents stripe