PubChemLite - 3-methylellagic acid 2-(4-galactosylglucoside) (C28H30O18)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O

InChI

InChI=1S/C28H30O18/c1-39-20-9(31)3-7-13-14-8(26(38)44-23(13)20)4-10(22(40-2)24(14)45-25(7)37)41-27-19(36)17(34)21(12(6-30)43-27)46-28-18(35)16(33)15(32)11(5-29)42-28/h3-4,11-12,15-19,21,27-36H,5-6H2,1-2H3

InChIKey

NPSMQMOQUDNLHU-UHFFFAOYSA-N

Compound name

6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

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]+	655.15048	240.1
[M+Na]+	677.13242	242.8
[M-H]-	653.13592	235.6
[M+NH4]+	672.17702	241.6
[M+K]+	693.10636	240.3
[M+H-H2O]+	637.14046	238.9
[M+HCOO]-	699.14140	243.5
[M+CH3COO]-	713.15705	247.4
[M+Na-2H]-	675.11787	262.4
[M]+	654.14265	250.3
[M]-	654.14375	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.15048

240.1

[M+Na]+

677.13242

242.8

[M-H]-

653.13592

235.6

[M+NH4]+

672.17702

241.6

[M+K]+

693.10636

240.3

[M+H-H2O]+

637.14046

238.9

[M+HCOO]-

699.14140

243.5

[M+CH3COO]-

713.15705

247.4

[M+Na-2H]-

675.11787

262.4

[M]+

654.14265

250.3

[M]-

654.14375

250.3

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

3-methylellagic acid 2-(4-galactosylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe