CID 6436404

Erythromycin, 2'-(3-(2-furyl)acrylate)

Structural Information

Molecular Formula
C44H71NO15
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)/C=C/C4=CC=CO4)(C)O)C)C)O)(C)O
InChI
InChI=1S/C44H71NO15/c1-14-31-44(10,52)37(48)25(4)34(47)23(2)21-42(8,51)39(26(5)35(27(6)40(50)57-31)59-33-22-43(9,53-13)38(49)28(7)56-33)60-41-36(30(45(11)12)20-24(3)55-41)58-32(46)18-17-29-16-15-19-54-29/h15-19,23-28,30-31,33,35-39,41,48-49,51-52H,14,20-22H2,1-13H3/b18-17+
InChIKey
YGDJFKCONDDVSL-ISLYRVAYSA-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] (E)-3-(furan-2-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.48236 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.48964 282.1
[M+Na]+ 876.47158 279.9
[M+NH4]+ 871.51618 280.8
[M+K]+ 892.44552 285.0
[M-H]- 852.47508 274.4
[M+Na-2H]- 874.45703 298.2
[M]+ 853.48181 279.5
[M]- 853.48291 279.5
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.