PubChemLite - Stachyoside c? (C36H48O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C\C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC5C(C(C(CO5)O)O)O)O)O

InChI

InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6-

InChIKey

ZIPURHYPGUGDEP-TWGQIWQCSA-N

Compound name

[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	785.28628	269.1
[M+Na]+	807.26822	271.2
[M-H]-	783.27172	265.5
[M+NH4]+	802.31282	269.8
[M+K]+	823.24216	265.9
[M+H-H2O]+	767.27626	260.9
[M+HCOO]-	829.27720	271.0
[M+CH3COO]-	843.29285	274.3
[M+Na-2H]-	805.25367	294.0
[M]+	784.27845	275.7
[M]-	784.27955	275.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.28628

269.1

[M+Na]+

807.26822

271.2

[M-H]-

783.27172

265.5

[M+NH4]+

802.31282

269.8

[M+K]+

823.24216

265.9

[M+H-H2O]+

767.27626

260.9

[M+HCOO]-

829.27720

271.0

[M+CH3COO]-

843.29285

274.3

[M+Na-2H]-

805.25367

294.0

[M]+

784.27845

275.7

[M]-

784.27955

275.7

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

Stachyoside c?

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe