CID 3068833

3,3-difluoro-3-demethoxysporaricin a

Structural Information

Molecular Formula
C16H31F2N5O4
SMILES
CC(C1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN)(F)F)N)N)N
InChI
InChI=1S/C16H31F2N5O4/c1-7(20)10-4-3-8(21)15(26-10)27-13-9(22)5-16(17,18)14(12(13)25)23(2)11(24)6-19/h7-10,12-15,25H,3-6,19-22H2,1-2H3
InChIKey
VSYXNSCGQZXYFD-UHFFFAOYSA-N
Compound name
2-amino-N-[4-amino-5-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,2-difluoro-6-hydroxycyclohexyl]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.2344 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.24168 195.1
[M+Na]+ 418.22362 196.7
[M-H]- 394.22712 196.7
[M+NH4]+ 413.26822 204.5
[M+K]+ 434.19756 197.2
[M+H-H2O]+ 378.23166 186.2
[M+HCOO]- 440.23260 207.3
[M+CH3COO]- 454.24825 238.2
[M+Na-2H]- 416.20907 188.0
[M]+ 395.23385 183.6
[M]- 395.23495 183.6
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.