PubChemLite - Proanthocyanidin a1 (C30H24O12)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O

InChI

InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1

InChIKey

NSEWTSAADLNHNH-TXZJYACMSA-N

Compound name

(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-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]+	577.13408	228.0
[M+Na]+	599.11602	233.8
[M-H]-	575.11952	223.9
[M+NH4]+	594.16062	230.6
[M+K]+	615.08996	230.2
[M+H-H2O]+	559.12406	221.6
[M+HCOO]-	621.12500	232.7
[M+CH3COO]-	635.14065	236.8
[M+Na-2H]-	597.10147	249.2
[M]+	576.12625	245.0
[M]-	576.12735	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.13408

228.0

[M+Na]+

599.11602

233.8

[M-H]-

575.11952

223.9

[M+NH4]+

594.16062

230.6

[M+K]+

615.08996

230.2

[M+H-H2O]+

559.12406

221.6

[M+HCOO]-

621.12500

232.7

[M+CH3COO]-

635.14065

236.8

[M+Na-2H]-

597.10147

249.2

[M]+

576.12625

245.0

[M]-

576.12735

245.0

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

Proanthocyanidin a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe