CID 3076254

Butakacin

Structural Information

Molecular Formula
C22H42FN5O12
SMILES
C1C(C(C(C(C1NC(=O)C(CCN)F)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N
InChI
InChI=1S/C22H42FN5O12/c23-6(1-2-24)20(36)28-8-3-7(26)18(39-22-16(34)15(33)13(31)9(4-25)37-22)17(35)19(8)40-21-14(32)11(27)12(30)10(5-29)38-21/h6-19,21-22,29-35H,1-5,24-27H2,(H,28,36)
InChIKey
WIRVUBUUILQDEF-UHFFFAOYSA-N
Compound name
4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-fluorobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

587.2814 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.28868 233.5
[M+Na]+ 610.27062 232.1
[M-H]- 586.27412 226.6
[M+NH4]+ 605.31522 233.2
[M+K]+ 626.24456 237.2
[M+H-H2O]+ 570.27866 222.9
[M+HCOO]- 632.27960 234.9
[M+CH3COO]- 646.29525 238.8
[M+Na-2H]- 608.25607 267.3
[M]+ 587.28085 242.0
[M]- 587.28195 242.0
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.