CID 131752209

19-hydroxydeacetylnomilinic acid 17-beta-d-glucopyranoside

Structural Information

Molecular Formula
C32H46O16
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.27856 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.28584 243.3
[M+Na]+ 709.26778 242.3
[M+NH4]+ 704.31238 242.9
[M+K]+ 725.24172 247.3
[M-H]- 685.27128 236.6
[M+Na-2H]- 707.25323 257.4
[M]+ 686.27801 241.1
[M]- 686.27911 241.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.