Glyceollin i (C20H18O5)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C

InChI

InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

InChIKey

YIFYYPKWOQSCRI-AZUAARDMSA-N

Compound name

(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

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]+	339.122696	175.0
[M+Na]+	361.104638	185.8
[M-H]-	337.108144	182.2
[M+NH4]+	356.149243	193.3
[M+K]+	377.078578	183.9
[M+H-H2O]+	321.112680	168.2
[M+HCOO]-	383.113621	185.9
[M+CH3COO]-	397.129271	186.4
[M+Na-2H]-	359.090086	182.9
[M]+	338.11487142	178.4
[M]-	338.11596858	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.122696

175.0

[M+Na]+

361.104638

185.8

[M-H]-

337.108144

182.2

[M+NH4]+

356.149243

193.3

[M+K]+

377.078578

183.9

[M+H-H2O]+

321.112680

168.2

[M+HCOO]-

383.113621

185.9

[M+CH3COO]-

397.129271

186.4

[M+Na-2H]-

359.090086

182.9

[M]+

338.11487142

178.4

[M]-

338.11596858

178.4

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

Glyceollin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe