Glyceollin iii (C20H18O5)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O

InChI

InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1

InChIKey

MIYTVBARXCVVHZ-RYGJVYDSSA-N

Compound name

(1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-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	175.5
[M+Na]+	361.104638	184.8
[M-H]-	337.108144	182.5
[M+NH4]+	356.149243	193.5
[M+K]+	377.078578	182.5
[M+H-H2O]+	321.112680	171.7
[M+HCOO]-	383.113621	186.4
[M+CH3COO]-	397.129271	186.6
[M+Na-2H]-	359.090086	178.6
[M]+	338.11487142	178.0
[M]-	338.11596858	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.122696

175.5

[M+Na]+

361.104638

184.8

[M-H]-

337.108144

182.5

[M+NH4]+

356.149243

193.5

[M+K]+

377.078578

182.5

[M+H-H2O]+

321.112680

171.7

[M+HCOO]-

383.113621

186.4

[M+CH3COO]-

397.129271

186.6

[M+Na-2H]-

359.090086

178.6

[M]+

338.11487142

178.0

[M]-

338.11596858

178.0

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

Glyceollin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe