CID 480960

9-n-(2-methoxyethyl)erythromycylamine

Structural Information

Molecular Formula
C40H76N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)NCCOC)C)O)(C)O
InChI
InChI=1S/C40H76N2O13/c1-15-28-40(10,48)33(44)23(4)30(41-16-17-49-13)21(2)19-38(8,47)35(55-37-31(43)27(42(11)12)18-22(3)51-37)24(5)32(25(6)36(46)53-28)54-29-20-39(9,50-14)34(45)26(7)52-29/h21-35,37,41,43-45,47-48H,15-20H2,1-14H3/t21-,22-,23+,24+,25-,26+,27+,28-,29+,30?,31-,32+,33-,34+,35-,37+,38-,39-,40-/m1/s1
InChIKey
KWYPBTFVCXEUKG-HBKDEBGTSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethylamino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.5347 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.54198 277.6
[M+Na]+ 815.52392 281.6
[M-H]- 791.52742 273.8
[M+NH4]+ 810.56852 277.7
[M+K]+ 831.49786 264.4
[M+H-H2O]+ 775.53196 262.9
[M+HCOO]- 837.53290 278.8
[M+CH3COO]- 851.54855 281.9
[M+Na-2H]- 813.50937 308.3
[M]+ 792.53415 283.7
[M]- 792.53525 283.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.