PubChemLite - Longumoside b (C21H28O10)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC/C=C/C2=CC=CC=C2)O)O)O

InChI

InChI=1S/C21H28O10/c1-21(10-15(22)23,11-16(24)25)30-12-14-17(26)18(27)19(28)20(31-14)29-9-5-8-13-6-3-2-4-7-13/h2-8,14,17-20,26-28H,9-12H2,1H3,(H,22,23)(H,24,25)/b8-5+/t14-,17-,18+,19-,20-/m1/s1

InChIKey

XCAAQXCIKODIDY-QUNBHGSGSA-N

Compound name

3-methyl-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoxy]oxan-2-yl]methoxy]pentanedioic acid

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]+	441.17552	198.4
[M+Na]+	463.15746	199.3
[M-H]-	439.16096	197.7
[M+NH4]+	458.20206	202.1
[M+K]+	479.13140	198.6
[M+H-H2O]+	423.16550	190.8
[M+HCOO]-	485.16644	206.4
[M+CH3COO]-	499.18209	219.7
[M+Na-2H]-	461.14291	196.3
[M]+	440.16769	199.4
[M]-	440.16879	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.17552

198.4

[M+Na]+

463.15746

199.3

[M-H]-

439.16096

197.7

[M+NH4]+

458.20206

202.1

[M+K]+

479.13140

198.6

[M+H-H2O]+

423.16550

190.8

[M+HCOO]-

485.16644

206.4

[M+CH3COO]-

499.18209

219.7

[M+Na-2H]-

461.14291

196.3

[M]+

440.16769

199.4

[M]-

440.16879

199.4

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

Longumoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe