CID 83972

Erythromycin a cyclic carbonate l-aspartate

Structural Information

Molecular Formula
C38H65NO14
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@](C([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C
InChI
InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31?,32-,34+,36-,37-,38-/m1/s1
InChIKey
NKLGIWNNVDPGCA-AOTCXZJYSA-N
Compound name
(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

824
Patents

759.4405 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.44778 265.8
[M+Na]+ 782.42972 267.9
[M-H]- 758.43322 263.2
[M+NH4]+ 777.47432 266.1
[M+K]+ 798.40366 256.6
[M+H-H2O]+ 742.43776 256.2
[M+HCOO]- 804.43870 267.5
[M+CH3COO]- 818.45435 270.8
[M+Na-2H]- 780.41517 291.8
[M]+ 759.43995 270.3
[M]- 759.44105 270.3
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

patents stripe