CID 170455241

2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethenyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

Structural Information

Molecular Formula
C21H41N5O7
SMILES
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)C(=C)NC)N)N)N)O
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/h10-20,25-29H,1,5-8,22-24H2,2-4H3
InChIKey
NFECTNVUHFFLNK-UHFFFAOYSA-N
Compound name
2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethenyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
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 219.3
[M+Na]+ 498.289818 218.2
[M-H]- 474.293324 223.0
[M+NH4]+ 493.334423 222.3
[M+K]+ 514.263758 219.1
[M+H-H2O]+ 458.297860 211.0
[M+HCOO]- 520.298801 226.2
[M+CH3COO]- 534.314451 251.9
[M+Na-2H]- 496.275266 251.6
[M]+ 475.30005142 208.9
[M]- 475.30114858 208.9
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

No patent data available for this compound.