PubChemLite - 307991-34-0 (C23H26O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O

InChI

InChI=1S/C23H26O11/c1-11(24)32-10-18-20(29)21(30)22(31)23(34-18)33-17-9-14(26)8-16(28)19(17)15(27)7-4-12-2-5-13(25)6-3-12/h2-3,5-6,8-9,18,20-23,25-26,28-31H,4,7,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1

InChIKey

WKDMJJFSCAZJHE-DODNOZFWSA-N

Compound name

[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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]+	479.15480	207.3
[M+Na]+	501.13674	210.1
[M-H]-	477.14024	209.8
[M+NH4]+	496.18134	209.0
[M+K]+	517.11068	210.1
[M+H-H2O]+	461.14478	198.1
[M+HCOO]-	523.14572	215.5
[M+CH3COO]-	537.16137	229.3
[M+Na-2H]-	499.12219	202.1
[M]+	478.14697	208.9
[M]-	478.14807	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.15480

207.3

[M+Na]+

501.13674

210.1

[M-H]-

477.14024

209.8

[M+NH4]+

496.18134

209.0

[M+K]+

517.11068

210.1

[M+H-H2O]+

461.14478

198.1

[M+HCOO]-

523.14572

215.5

[M+CH3COO]-

537.16137

229.3

[M+Na-2H]-

499.12219

202.1

[M]+

478.14697

208.9

[M]-

478.14807

208.9

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

307991-34-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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