PubChemLite - Nb-trans-p-coumaroylserotonin glucoside (C25H28N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C25H28N2O8/c28-13-20-22(31)23(32)24(33)25(35-20)34-17-6-7-19-18(11-17)15(12-27-19)9-10-26-21(30)8-3-14-1-4-16(29)5-2-14/h1-8,11-12,20,22-25,27-29,31-33H,9-10,13H2,(H,26,30)/b8-3+

InChIKey

LPGWQGDUKIPAME-FPYGCLRLSA-N

Compound name

(E)-3-(4-hydroxyphenyl)-N-[2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]ethyl]prop-2-enamide

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]+	485.19185	211.8
[M+Na]+	507.17379	215.0
[M-H]-	483.17729	214.3
[M+NH4]+	502.21839	214.7
[M+K]+	523.14773	210.7
[M+H-H2O]+	467.18183	203.0
[M+HCOO]-	529.18277	221.5
[M+CH3COO]-	543.19842	230.2
[M+Na-2H]-	505.15924	209.0
[M]+	484.18402	210.7
[M]-	484.18512	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19185

211.8

[M+Na]+

507.17379

215.0

[M-H]-

483.17729

214.3

[M+NH4]+

502.21839

214.7

[M+K]+

523.14773

210.7

[M+H-H2O]+

467.18183

203.0

[M+HCOO]-

529.18277

221.5

[M+CH3COO]-

543.19842

230.2

[M+Na-2H]-

505.15924

209.0

[M]+

484.18402

210.7

[M]-

484.18512

210.7

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

Nb-trans-p-coumaroylserotonin glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe