CID 129905372

[(1r,2r,3s,4r,5s)-2-[(3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,5-trihydroxy-cyclohexyl] (2s,3r,3as,4s,4's,5'r,6s,7ar)-3,3a,4,7a-tetrahydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-spiro[4,5,6,7-tetrahydro-3h-benzofuran-2,2'-tetrahydropyran]-6-carboxylate

Structural Information

Molecular Formula
C35H49NO20
SMILES
C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)[C@@H]([C@]4([C@H](C[C@@H](C[C@]4(O2)O)C(=O)O[C@@H]5C[C@@H]([C@H]([C@@H]([C@H]5OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O)O)O)O
InChI
InChI=1S/C35H49NO20/c1-13-12-51-33(10-20(13)53-29(46)15-3-5-17(39)6-4-15)32(48)35(50)22(41)7-16(9-34(35,49)56-33)30(47)52-19-8-18(40)24(42)27(45)28(19)55-31-23(36-14(2)38)26(44)25(43)21(11-37)54-31/h3-6,13,16,18-28,31-32,37,39-45,48-50H,7-12H2,1-2H3,(H,36,38)/t13-,16+,18+,19-,20+,21-,22+,23-,24-,25-,26-,27+,28+,31?,32+,33+,34-,35+/m1/s1
InChIKey
WYXIBGDSUWBKRA-JFLVAFGVSA-N
Compound name
[(1R,2R,3S,4R,5S)-2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxycyclohexyl] (2S,3R,3aS,4S,4'S,5'R,6S,7aR)-3,3a,4,7a-tetrahydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methylspiro[4,5,6,7-tetrahydro-3H-1-benzofuran-2,2'-oxane]-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.2848 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.29208 265.6
[M+Na]+ 826.27402 265.7
[M-H]- 802.27752 263.7
[M+NH4]+ 821.31862 266.2
[M+K]+ 842.24796 265.6
[M+H-H2O]+ 786.28206 256.9
[M+HCOO]- 848.28300 267.3
[M+CH3COO]- 862.29865 270.6
[M+Na-2H]- 824.25947 290.1
[M]+ 803.28425 270.1
[M]- 803.28535 270.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.