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
7
Annotation Hits

1922
References

1
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 293.1
[M+Na]+ 870.48212 295.7
[M-H]- 846.48562 288.8
[M+NH4]+ 865.52672 292.7
[M+K]+ 886.45606 281.0
[M+H-H2O]+ 830.49016 278.2
[M+HCOO]- 892.49110 293.4
[M+CH3COO]- 906.50675 296.2
[M+Na-2H]- 868.46757 320.8
[M]+ 847.49235 298.5
[M]- 847.49345 298.5
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

patents stripe