PubChemLite - Vomifoliol 9-[xylosyl-(1->6)-glucoside] (C24H38O12)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC(C1(/C=C/C(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)(C)C

InChI

InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+

InChIKey

ZHAMWJWQXSZIAQ-AATRIKPKSA-N

Compound name

4-hydroxy-3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

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]+	519.24358	218.8
[M+Na]+	541.22552	220.3
[M-H]-	517.22902	219.5
[M+NH4]+	536.27012	221.5
[M+K]+	557.19946	222.3
[M+H-H2O]+	501.23356	213.2
[M+HCOO]-	563.23450	218.0
[M+CH3COO]-	577.25015	237.6
[M+Na-2H]-	539.21097	213.6
[M]+	518.23575	217.7
[M]-	518.23685	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.24358

218.8

[M+Na]+

541.22552

220.3

[M-H]-

517.22902

219.5

[M+NH4]+

536.27012

221.5

[M+K]+

557.19946

222.3

[M+H-H2O]+

501.23356

213.2

[M+HCOO]-

563.23450

218.0

[M+CH3COO]-

577.25015

237.6

[M+Na-2H]-

539.21097

213.6

[M]+

518.23575

217.7

[M]-

518.23685

217.7

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

Vomifoliol 9-[xylosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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