CID 3034227

Erythromycin, 2'-(2-furancarboxylate)

Structural Information

Molecular Formula
C42H69NO15
SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)C4=CC=CO4)(C)O)C)C)O)(C)O
InChI
InChI=1S/C42H69NO15/c1-14-29-42(10,50)34(45)23(4)31(44)21(2)19-40(8,49)36(58-39-33(27(43(11)12)18-22(3)53-39)57-38(48)28-16-15-17-52-28)24(5)32(25(6)37(47)55-29)56-30-20-41(9,51-13)35(46)26(7)54-30/h15-17,21-27,29-30,32-36,39,45-46,49-50H,14,18-20H2,1-13H3
InChIKey
QROHAOJHNFJBJL-UHFFFAOYSA-N
Compound name
[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.46674 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.474016 279.1
[M+Na]+ 850.455958 283.0
[M-H]- 826.459464 278.8
[M+NH4]+ 845.500563 280.2
[M+K]+ 866.429898 268.5
[M+H-H2O]+ 810.464000 265.5
[M+HCOO]- 872.464941 281.2
[M+CH3COO]- 886.480591 284.2
[M+Na-2H]- 848.441406 305.6
[M]+ 827.46619142 287.6
[M]- 827.46728858 287.6
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.