CID 71587523

N-demethyl-n-propanoylerythromycin a

Structural Information

Molecular Formula
C39H69NO14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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)CC)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C39H69NO14/c1-14-26-39(11,48)32(44)21(5)29(42)19(3)17-37(9,47)34(54-36-30(43)25(16-20(4)50-36)40(12)27(41)15-2)22(6)31(23(7)35(46)52-26)53-28-18-38(10,49-13)33(45)24(8)51-28/h19-26,28,30-34,36,43-45,47-48H,14-18H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,28+,30-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1
InChIKey
SPDJWXMXZVPSAJ-OGILNJMJSA-N
Compound name
N-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.4718 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.47908 268.9
[M+Na]+ 798.46102 272.7
[M-H]- 774.46452 266.4
[M+NH4]+ 793.50562 269.2
[M+K]+ 814.43496 254.0
[M+H-H2O]+ 758.46906 254.4
[M+HCOO]- 820.47000 270.6
[M+CH3COO]- 834.48565 297.6
[M+Na-2H]- 796.44647 298.3
[M]+ 775.47125 275.1
[M]- 775.47235 275.1
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.