PubChemLite - Cappariloside b (C22H28N2O11)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=CN2)CC#N

InChI

InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2

InChIKey

YWQNATCXFBWYHU-UHFFFAOYSA-N

Compound name

2-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile

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]+	497.17658	210.0
[M+Na]+	519.15852	215.7
[M-H]-	495.16202	209.4
[M+NH4]+	514.20312	210.1
[M+K]+	535.13246	213.0
[M+H-H2O]+	479.16656	196.5
[M+HCOO]-	541.16750	210.7
[M+CH3COO]-	555.18315	236.7
[M+Na-2H]-	517.14397	205.5
[M]+	496.16875	204.5
[M]-	496.16985	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.17658

210.0

[M+Na]+

519.15852

215.7

[M-H]-

495.16202

209.4

[M+NH4]+

514.20312

210.1

[M+K]+

535.13246

213.0

[M+H-H2O]+

479.16656

196.5

[M+HCOO]-

541.16750

210.7

[M+CH3COO]-

555.18315

236.7

[M+Na-2H]-

517.14397

205.5

[M]+

496.16875

204.5

[M]-

496.16985

204.5

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

Cappariloside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe