PubChemLite - Prodelphinidin a1 (C30H24O14)

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)O)O)C7=CC(=C(C(=C7)O)O)O)O

InChI

InChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2

InChIKey

SJDDGZBVGOKCKT-UHFFFAOYSA-N

Compound name

5,13-bis(3,4,5-trihydroxyphenyl)-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]+	609.12388	230.9
[M+Na]+	631.10582	236.8
[M-H]-	607.10932	227.0
[M+NH4]+	626.15042	233.6
[M+K]+	647.07976	233.5
[M+H-H2O]+	591.11386	225.8
[M+HCOO]-	653.11480	235.7
[M+CH3COO]-	667.13045	239.7
[M+Na-2H]-	629.09127	252.8
[M]+	608.11605	247.5
[M]-	608.11715	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.12388

230.9

[M+Na]+

631.10582

236.8

[M-H]-

607.10932

227.0

[M+NH4]+

626.15042

233.6

[M+K]+

647.07976

233.5

[M+H-H2O]+

591.11386

225.8

[M+HCOO]-

653.11480

235.7

[M+CH3COO]-

667.13045

239.7

[M+Na-2H]-

629.09127

252.8

[M]+

608.11605

247.5

[M]-

608.11715

247.5

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

Prodelphinidin a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe