PubChemLite - 148244-82-0 (C32H46O16)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3

InChIKey

SBVBJPHMDABKJV-UHFFFAOYSA-N

Compound name

2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)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]+	687.28584	252.3
[M+Na]+	709.26778	253.3
[M+NH4]+	704.31238	252.6
[M+K]+	725.24172	256.4
[M-H]-	685.27128	246.1
[M+Na-2H]-	707.25323	271.2
[M]+	686.27801	250.8
[M]-	686.27911	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.28584

252.3

[M+Na]+

709.26778

253.3

[M+NH4]+

704.31238

252.6

[M+K]+

725.24172

256.4

[M-H]-

685.27128

246.1

[M+Na-2H]-

707.25323

271.2

[M]+

686.27801

250.8

[M]-

686.27911

250.8

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

148244-82-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe