CID 51563

72239-52-2

Structural Information

Molecular Formula
C20H26N6O3
SMILES
CC1=C(C=C(C=C1)C2OCC(CO2)(CO)NC3=NC(=NC(=N3)N4CC4)N5CC5)C
InChI
InChI=1S/C20H26N6O3/c1-13-3-4-15(9-14(13)2)16-28-11-20(10-27,12-29-16)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
FDICQUYCQNIVKV-UHFFFAOYSA-N
Compound name
[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(3,4-dimethylphenyl)-1,3-dioxan-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.20663 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21391 176.7
[M+Na]+ 421.19585 191.8
[M+NH4]+ 416.24045 183.7
[M+K]+ 437.16979 188.5
[M-H]- 397.19935 195.7
[M+Na-2H]- 419.18130 189.2
[M]+ 398.20608 186.4
[M]- 398.20718 186.4
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.