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
2
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 220.6
[M+Na]+ 567.19492 220.1
[M-H]- 543.19842 222.2
[M+NH4]+ 562.23952 219.9
[M+K]+ 583.16886 219.1
[M+H-H2O]+ 527.20296 211.3
[M+HCOO]- 589.20390 227.8
[M+CH3COO]- 603.21955 242.7
[M+Na-2H]- 565.18037 216.4
[M]+ 544.20515 221.4
[M]- 544.20625 221.4
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.