CID 169502073

Desacetyl-n,o-didesmethyldiltiazem-glucuronide

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
2
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 220.0
[M+Na]+ 543.14077 220.3
[M-H]- 519.14427 223.5
[M+NH4]+ 538.18537 220.3
[M+K]+ 559.11471 224.7
[M+H-H2O]+ 503.14881 211.4
[M+HCOO]- 565.14975 222.0
[M+CH3COO]- 579.16540 239.1
[M+Na-2H]- 541.12622 215.9
[M]+ 520.15100 217.0
[M]- 520.15210 217.0
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.