CID 71752554

L-thyroxine acyl beta-d-glucuronide

Structural Information

Molecular Formula
C21H19I4NO10
SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N
InChI
InChI=1S/C21H19I4NO10/c22-8-4-7(5-9(23)13(8)27)34-17-10(24)1-6(2-11(17)25)3-12(26)20(33)36-21-16(30)14(28)15(29)18(35-21)19(31)32/h1-2,4-5,12,14-16,18,21,27-30H,3,26H2,(H,31,32)/t12-,14-,15-,16+,18-,21-/m0/s1
InChIKey
HMTFXPJOBPIOIN-DKBYMCRTSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

952.7188 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.726076 252.0
[M+Na]+ 975.708018 235.3
[M-H]- 951.711524 244.1
[M+NH4]+ 970.752623 243.7
[M+K]+ 991.681958 250.0
[M+H-H2O]+ 935.716060 238.4
[M+HCOO]- 997.717001 245.3
[M+CH3COO]- 1011.732651 256.6
[M+Na-2H]- 973.693466 226.7
[M]+ 952.71825142 244.3
[M]- 952.71934858 244.3
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

No patent data available for this compound.