CID 51561

72239-50-0

Structural Information

Molecular Formula
C17H26N6O3
SMILES
C1CCC2(CC1)OCC(CO2)(CO)NC3=NC(=NC(=N3)N4CC4)N5CC5
InChI
InChI=1S/C17H26N6O3/c24-10-16(11-25-17(26-12-16)4-2-1-3-5-17)21-13-18-14(22-6-7-22)20-15(19-13)23-8-9-23/h24H,1-12H2,(H,18,19,20,21)
InChIKey
XEMVQKINVHAHEP-UHFFFAOYSA-N
Compound name
[3-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-1,5-dioxaspiro[5.5]undecan-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.20663 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21391 214.2
[M+Na]+ 385.19585 218.8
[M-H]- 361.19935 219.9
[M+NH4]+ 380.24045 210.3
[M+K]+ 401.16979 218.8
[M+H-H2O]+ 345.20389 204.1
[M+HCOO]- 407.20483 220.2
[M+CH3COO]- 421.22048 217.2
[M+Na-2H]- 383.18130 214.4
[M]+ 362.20608 212.7
[M]- 362.20718 212.7
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.