PubChemLite - 3-o-alpha-l-arabinopyranosylproanthocyanidin a5' (C35H32O16)

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)OC7C(C(C(CO7)O)O)O)O)C8=CC(=C(C=C8)O)O)O

InChI

InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2

InChIKey

SFVJFSIQKBXNPZ-UHFFFAOYSA-N

Compound name

5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-2-yl)oxy-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-tetrol

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]+	709.17628	252.1
[M+Na]+	731.15822	253.0
[M+NH4]+	726.20282	252.6
[M+K]+	747.13216	261.2
[M-H]-	707.16172	247.4
[M+Na-2H]-	729.14367	271.4
[M]+	708.16845	250.9
[M]-	708.16955	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.17628

252.1

[M+Na]+

731.15822

253.0

[M+NH4]+

726.20282

252.6

[M+K]+

747.13216

261.2

[M-H]-

707.16172

247.4

[M+Na-2H]-

729.14367

271.4

[M]+

708.16845

250.9

[M]-

708.16955

250.9

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

3-o-alpha-l-arabinopyranosylproanthocyanidin a5'

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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