CID 3077000

4',5''-dideoxy-5''-guanidinbutirosin a

Structural Information

Molecular Formula
C22H44N8O11
SMILES
C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CN=C(N)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N
InChI
InChI=1S/C22H44N8O11/c23-2-1-8(31)19(37)30-7-3-6(25)17(40-20-11(26)15(35)13(33)9(4-24)38-20)18(12(7)32)41-21-16(36)14(34)10(39-21)5-29-22(27)28/h6-18,20-21,31-36H,1-5,23-26H2,(H,30,37)(H4,27,28,29)
InChIKey
MIYYIHRKFGTDTJ-UHFFFAOYSA-N
Compound name
4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.3129 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.32018 238.2
[M+Na]+ 619.30212 235.6
[M-H]- 595.30562 233.1
[M+NH4]+ 614.34672 238.4
[M+K]+ 635.27606 248.2
[M+H-H2O]+ 579.31016 226.3
[M+HCOO]- 641.31110 239.7
[M+CH3COO]- 655.32675 243.3
[M+Na-2H]- 617.28757 273.5
[M]+ 596.31235 251.4
[M]- 596.31345 251.4
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.