PubChemLite - Prunus inhibitor b (C30H24O11)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O

InChI

InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2

InChIKey

MXKKFADFYXJREN-UHFFFAOYSA-N

Compound name

5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

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]+	561.13912	226.8
[M+Na]+	583.12106	232.5
[M-H]-	559.12456	222.7
[M+NH4]+	578.16566	229.3
[M+K]+	599.09500	228.9
[M+H-H2O]+	543.12910	219.8
[M+HCOO]-	605.13004	231.5
[M+CH3COO]-	619.14569	235.6
[M+Na-2H]-	581.10651	247.7
[M]+	560.13129	244.1
[M]-	560.13239	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.13912

226.8

[M+Na]+

583.12106

232.5

[M-H]-

559.12456

222.7

[M+NH4]+

578.16566

229.3

[M+K]+

599.09500

228.9

[M+H-H2O]+

543.12910

219.8

[M+HCOO]-

605.13004

231.5

[M+CH3COO]-

619.14569

235.6

[M+Na-2H]-

581.10651

247.7

[M]+

560.13129

244.1

[M]-

560.13239

244.1

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

Prunus inhibitor b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe