CID 169502073

Desacetyl-n,o-didesmethyldiltiazem-glucuronide (most probably also at other position possible)

Structural Information

Molecular Formula
C24H28N2O9S
SMILES
CNCCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H28N2O9S/c1-25-10-11-26-14-4-2-3-5-15(14)36-21(19(30)22(26)31)12-6-8-13(9-7-12)34-24-18(29)16(27)17(28)20(35-24)23(32)33/h2-9,16-21,24-25,27-30H,10-11H2,1H3,(H,32,33)/t16-,17-,18+,19+,20-,21-,24+/m0/s1
InChIKey
QCZDWZZUFRYLFG-OPDXAREPSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-2-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.15155 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.15883 223.2
[M+Na]+ 543.14077 229.2
[M+NH4]+ 538.18537 224.8
[M+K]+ 559.11471 226.4
[M-H]- 519.14427 225.1
[M+Na-2H]- 541.12622 222.2
[M]+ 520.15100 224.5
[M]- 520.15210 224.5
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.