O-desmethylcarvedilol-glucuornide (m3, m38a, m38b) (C27H32N2O10)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	545.212976	220.6
[M+Na]+	567.194918	220.1
[M-H]-	543.198424	222.2
[M+NH4]+	562.239523	219.9
[M+K]+	583.168858	219.1
[M+H-H2O]+	527.202960	211.3
[M+HCOO]-	589.203901	227.8
[M+CH3COO]-	603.219551	242.7
[M+Na-2H]-	565.180366	216.4
[M]+	544.20515142	221.4
[M]-	544.20624858	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.212976

220.6

[M+Na]+

567.194918

220.1

[M-H]-

543.198424

222.2

[M+NH4]+

562.239523

219.9

[M+K]+

583.168858

219.1

[M+H-H2O]+

527.202960

211.3

[M+HCOO]-

589.203901

227.8

[M+CH3COO]-

603.219551

242.7

[M+Na-2H]-

565.180366

216.4

[M]+

544.20515142

221.4

[M]-

544.20624858

221.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe