CID 169502045

O-desmethylcarvedilol-glucuornide (m3, m38a, m38b)

Structural Information

Molecular Formula
C27H32N2O10
SMILES
C=C(C1=CNC2=CC=CC=C21)OCC(CNCCOC3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C27H32N2O10/c1-15(18-13-29-19-7-3-2-6-17(18)19)37-14-16(30)12-28-10-11-36-20-8-4-5-9-21(20)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h2-9,13,16,22-25,27-33H,1,10-12,14H2,(H,34,35)/t16?,22-,23-,24+,25-,27+/m0/s1
InChIKey
OWCPFBCPWWREQU-USZYGUOMSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-[[2-hydroxy-3-[1-(1H-indol-3-yl)ethenoxy]propyl]amino]ethoxy]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2057 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.21298 227.3
[M+Na]+ 567.19492 233.1
[M+NH4]+ 562.23952 227.3
[M+K]+ 583.16886 234.3
[M-H]- 543.19842 227.9
[M+Na-2H]- 565.18037 225.8
[M]+ 544.20515 227.4
[M]- 544.20625 227.4
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.