PubChemLite - Phyllanthusol b (C35H49NO18)

Structural Information

Molecular Formula

SMILES

CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(C4(C(CC(CC4O2)C(=O)OC5CC(C(C(C5OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)O)O)O)O)O

InChI

InChI=1S/C35H49NO18/c1-14-13-49-34(11-20(14)51-30(45)16-6-4-3-5-7-16)33(47)35(48)22(40)8-17(9-23(35)54-34)31(46)50-19-10-18(39)25(41)28(44)29(19)53-32-24(36-15(2)38)27(43)26(42)21(12-37)52-32/h3-7,14,17-29,32-33,37,39-44,47-48H,8-13H2,1-2H3,(H,36,38)

InChIKey

OFMUQXHBRUAVAD-UHFFFAOYSA-N

Compound name

[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxycyclohexyl] 4'-benzoyloxy-3,3a,4-trihydroxy-5'-methylspiro[3,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate

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]+	772.30228	262.4
[M+Na]+	794.28422	262.2
[M+NH4]+	789.32882	262.7
[M+K]+	810.25816	267.5
[M-H]-	770.28772	256.2
[M+Na-2H]-	792.26967	280.7
[M]+	771.29445	261.1
[M]-	771.29555	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.30228

262.4

[M+Na]+

794.28422

262.2

[M+NH4]+

789.32882

262.7

[M+K]+

810.25816

267.5

[M-H]-

770.28772

256.2

[M+Na-2H]-

792.26967

280.7

[M]+

771.29445

261.1

[M]-

771.29555

261.1

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

Phyllanthusol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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