PubChemLite - 19-hydroxydeacetylnomilinic acid 17-beta-d-glucopyranoside (C32H46O16)

Structural Information

Molecular Formula

SMILES

CC1(CCC2C(C13C(O3)C(=O)O)(C(=O)CC(C2(CO)C(CC(=O)O)O)C(C)(C)O)C)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)

InChIKey

MCCMYXSRCBDORE-UHFFFAOYSA-N

Compound name

8-(2-carboxy-1-hydroxyethyl)-3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-3,4a-dimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic 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]+	687.28584	224.4
[M+Na]+	709.26778	228.4
[M-H]-	685.27128	224.7
[M+NH4]+	704.31238	226.4
[M+K]+	725.24172	222.6
[M+H-H2O]+	669.27582	212.7
[M+HCOO]-	731.27676	228.5
[M+CH3COO]-	745.29241	232.7
[M+Na-2H]-	707.25323	248.3
[M]+	686.27801	231.2
[M]-	686.27911	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.28584

224.4

[M+Na]+

709.26778

228.4

[M-H]-

685.27128

224.7

[M+NH4]+

704.31238

226.4

[M+K]+

725.24172

222.6

[M+H-H2O]+

669.27582

212.7

[M+HCOO]-

731.27676

228.5

[M+CH3COO]-

745.29241

232.7

[M+Na-2H]-

707.25323

248.3

[M]+

686.27801

231.2

[M]-

686.27911

231.2

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

19-hydroxydeacetylnomilinic acid 17-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe