CID 92043599

Epoetin alfa

Structural Information

Molecular Formula
C42H73NO16
SMILES
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CCO)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O
InChI
InChI=1S/C42H73NO16/c1-22-18-27(16-17-44)36(59-40-34(47)33(43(8)9)35(24(3)56-40)58-32-21-42(7,51)39(49)26(5)55-32)37(52-10)28(45)19-30(46)53-23(2)14-12-11-13-15-29(22)57-31-20-41(6,50)38(48)25(4)54-31/h11-13,15,22-29,31-40,44-45,47-51H,14,16-21H2,1-10H3/b12-11+,15-13+/t22-,23-,24-,25+,26+,27+,28-,29+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-/m1/s1
InChIKey
CJKGNDLRMLFWEX-IUJNAFBCSA-N
Compound name
(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-(2-hydroxyethyl)-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1922
References

0
Patents

847.4929 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.50018 286.9
[M+Na]+ 870.48212 284.6
[M+NH4]+ 865.52672 285.5
[M+K]+ 886.45606 290.1
[M-H]- 846.48562 279.0
[M+Na-2H]- 868.46757 305.5
[M]+ 847.49235 284.2
[M]- 847.49345 284.2
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.