CID 48862

67026-16-8

Structural Information

Molecular Formula
C20H26N6O5
SMILES
COC1=C(C=C(C=C1)C2OCC(CO2)(CO)NC3=NC(=NC(=N3)N4CC4)N5CC5)OC
InChI
InChI=1S/C20H26N6O5/c1-28-14-4-3-13(9-15(14)29-2)16-30-11-20(10-27,12-31-16)24-17-21-18(25-5-6-25)23-19(22-17)26-7-8-26/h3-4,9,16,27H,5-8,10-12H2,1-2H3,(H,21,22,23,24)
InChIKey
POBJFOWZTSZNQJ-UHFFFAOYSA-N
Compound name
[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.19647 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20375 226.9
[M+Na]+ 453.18569 233.4
[M-H]- 429.18919 234.4
[M+NH4]+ 448.23029 219.2
[M+K]+ 469.15963 230.8
[M+H-H2O]+ 413.19373 216.4
[M+HCOO]- 475.19467 236.3
[M+CH3COO]- 489.21032 230.2
[M+Na-2H]- 451.17114 225.6
[M]+ 430.19592 231.7
[M]- 430.19702 231.7
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.