CID 77865539

3,5-diamino-2-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-6-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexan-1-one

Structural Information

Molecular Formula
C21H41N5O7
SMILES
CC(C1CCC(C(O1)OC2C(CC(C(C2=O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC
InChI
InChI=1S/C21H41N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-13,15-20,25-26,28-29H,5-8,22-24H2,1-4H3
InChIKey
FNVVPEARGNFESD-UHFFFAOYSA-N
Compound name
3,5-diamino-2-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-6-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.3006 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.307876 219.1
[M+Na]+ 498.289818 218.4
[M-H]- 474.293324 224.1
[M+NH4]+ 493.334423 222.7
[M+K]+ 514.263758 219.9
[M+H-H2O]+ 458.297860 210.5
[M+HCOO]- 520.298801 227.5
[M+CH3COO]- 534.314451 253.4
[M+Na-2H]- 496.275266 253.5
[M]+ 475.30005142 210.3
[M]- 475.30114858 210.3
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.