PubChemLite - Secoisolariciresinol-sesquilignan (C30H38O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O)OC)CO)O

InChI

InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9,12-14,21-22,29-36H,10-11,15-17H2,1-3H3

InChIKey

XPALWKWOFOYYIV-UHFFFAOYSA-N

Compound name

2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

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]+	559.25378	231.3
[M+Na]+	581.23572	230.6
[M-H]-	557.23922	232.2
[M+NH4]+	576.28032	230.5
[M+K]+	597.20966	230.1
[M+H-H2O]+	541.24376	220.7
[M+HCOO]-	603.24470	239.7
[M+CH3COO]-	617.26035	245.0
[M+Na-2H]-	579.22117	223.4
[M]+	558.24595	236.2
[M]-	558.24705	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.25378

231.3

[M+Na]+

581.23572

230.6

[M-H]-

557.23922

232.2

[M+NH4]+

576.28032

230.5

[M+K]+

597.20966

230.1

[M+H-H2O]+

541.24376

220.7

[M+HCOO]-

603.24470

239.7

[M+CH3COO]-

617.26035

245.0

[M+Na-2H]-

579.22117

223.4

[M]+

558.24595

236.2

[M]-

558.24705

236.2

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

Secoisolariciresinol-sesquilignan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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