CID 139266769

Ferric carboxymaltose

Structural Information

Molecular Formula
C24H42O22
SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C(=O)O)O)O)CO)CO)O)O)O)O
InChI
InChI=1S/C24H42O22/c25-1-5(29)18(11(32)14(35)21(39)40)44-23-16(37)12(33)20(7(3-27)42-23)46-24-17(38)13(34)19(8(4-28)43-24)45-22-15(36)10(31)9(30)6(2-26)41-22/h5-20,22-38H,1-4H2,(H,39,40)
InChIKey
XVYVCBHKMNSDPD-UHFFFAOYSA-N
Compound name
4-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

550
References

503
Patents

682.2168 Da
Monoisotopic Mass

-9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.22408 237.4
[M+Na]+ 705.20602 238.4
[M+NH4]+ 700.25062 238.4
[M+K]+ 721.17996 242.9
[M-H]- 681.20952 231.4
[M+Na-2H]- 703.19147 259.9
[M]+ 682.21625 236.5
[M]- 682.21735 236.5
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.