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]+ 828.47402 279.1
[M+Na]+ 850.45596 283.0
[M-H]- 826.45946 278.8
[M+NH4]+ 845.50056 280.2
[M+K]+ 866.42990 268.5
[M+H-H2O]+ 810.46400 265.5
[M+HCOO]- 872.46494 281.2
[M+CH3COO]- 886.48059 284.2
[M+Na-2H]- 848.44141 305.6
[M]+ 827.46619 287.6
[M]- 827.46729 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.