PubChemLite - (7r*,8r*)-3-methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside (C24H32O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)CCCO)O)O)OC3C(C(C(CO3)O)O)O

InChI

InChI=1S/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3

InChIKey

XBHWAKRDNVCHEC-UHFFFAOYSA-N

Compound name

2-[4-[1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-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]+	497.20174	212.8
[M+Na]+	519.18368	213.1
[M-H]-	495.18718	213.3
[M+NH4]+	514.22828	212.8
[M+K]+	535.15762	213.4
[M+H-H2O]+	479.19172	203.1
[M+HCOO]-	541.19266	218.7
[M+CH3COO]-	555.20831	230.4
[M+Na-2H]-	517.16913	207.4
[M]+	496.19391	214.0
[M]-	496.19501	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.20174

212.8

[M+Na]+

519.18368

213.1

[M-H]-

495.18718

213.3

[M+NH4]+

514.22828

212.8

[M+K]+

535.15762

213.4

[M+H-H2O]+

479.19172

203.1

[M+HCOO]-

541.19266

218.7

[M+CH3COO]-

555.20831

230.4

[M+Na-2H]-

517.16913

207.4

[M]+

496.19391

214.0

[M]-

496.19501

214.0

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

(7r,8r)-3-methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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