(r)-byakangelicin 3'-glucoside (C23H28O12)

Structural Information

Molecular Formula

SMILES

CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(26)34-20(10)21/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3

InChIKey

CVNASKZTCXDBBE-UHFFFAOYSA-N

Compound name

9-[2-hydroxy-3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

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]+	497.165356	209.5
[M+Na]+	519.147298	214.7
[M-H]-	495.150804	214.3
[M+NH4]+	514.191903	212.8
[M+K]+	535.121238	218.1
[M+H-H2O]+	479.155340	203.2
[M+HCOO]-	541.156281	216.6
[M+CH3COO]-	555.171931	234.8
[M+Na-2H]-	517.132746	211.6
[M]+	496.15753142	219.0
[M]-	496.15862858	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.165356

209.5

[M+Na]+

519.147298

214.7

[M-H]-

495.150804

214.3

[M+NH4]+

514.191903

212.8

[M+K]+

535.121238

218.1

[M+H-H2O]+

479.155340

203.2

[M+HCOO]-

541.156281

216.6

[M+CH3COO]-

555.171931

234.8

[M+Na-2H]-

517.132746

211.6

[M]+

496.15753142

219.0

[M]-

496.15862858

219.0

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

(r)-byakangelicin 3'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe