PubChemLite - Scirpusin c (C28H22O10)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1O)O)/C=C/C2=CC(=C(C3=C2[C@@H]([C@H](O3)C4=CC(=C(C(=C4)O)O)O)C5=CC(=CC(=C5)O)O)O)O

InChI

InChI=1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1

InChIKey

MXKNWJGLXBWKHE-MEYGYVAISA-N

Compound name

5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol

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]+	519.12858	221.1
[M+Na]+	541.11052	227.7
[M-H]-	517.11402	226.5
[M+NH4]+	536.15512	222.7
[M+K]+	557.08446	224.2
[M+H-H2O]+	501.11856	212.8
[M+HCOO]-	563.11950	228.6
[M+CH3COO]-	577.13515	235.3
[M+Na-2H]-	539.09597	216.0
[M]+	518.12075	221.5
[M]-	518.12185	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.12858

221.1

[M+Na]+

541.11052

227.7

[M-H]-

517.11402

226.5

[M+NH4]+

536.15512

222.7

[M+K]+

557.08446

224.2

[M+H-H2O]+

501.11856

212.8

[M+HCOO]-

563.11950

228.6

[M+CH3COO]-

577.13515

235.3

[M+Na-2H]-

539.09597

216.0

[M]+

518.12075

221.5

[M]-

518.12185

221.5

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

Scirpusin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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