CID 3040645

4'-deoxybutirosin a

Structural Information

Molecular Formula
C21H41N5O11
SMILES
C1C(OC(C(C1O)N)OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)NC(=O)C(CCN)O)N)CN
InChI
InChI=1S/C21H41N5O11/c22-2-1-10(28)19(33)26-9-4-8(24)17(36-20-13(25)11(29)3-7(5-23)34-20)18(14(9)30)37-21-16(32)15(31)12(6-27)35-21/h7-18,20-21,27-32H,1-6,22-25H2,(H,26,33)
InChIKey
CKUCUKKMHITAIF-UHFFFAOYSA-N
Compound name
4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2803 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.28758 226.8
[M+Na]+ 562.26952 227.9
[M+NH4]+ 557.31412 227.8
[M+K]+ 578.24346 226.9
[M-H]- 538.27302 220.2
[M+Na-2H]- 560.25497 240.5
[M]+ 539.27975 225.8
[M]- 539.28085 225.8
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.