PubChemLite - Octa-acetylombuoside (C44H48O24)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC[C@@H]2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=CC(=C4)OC)OC(=O)C)C5=CC(=C(C=C5)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C44H48O24/c1-17-35(60-20(4)47)39(62-22(6)49)41(64-24(8)51)43(57-17)56-16-32-37(61-21(5)48)40(63-23(7)50)42(65-25(9)52)44(67-32)68-38-34(54)33-30(59-19(3)46)14-27(55-10)15-31(33)66-36(38)26-11-12-28(53)29(13-26)58-18(2)45/h11-15,17,32,35,37,39-44,53H,16H2,1-10H3/t17?,32-,35?,37?,39?,40?,41?,42?,43?,44?/m1/s1

InChIKey

SKRFQEQUZHIOBN-KHGHDHCNSA-N

Compound name

[4,5-diacetyloxy-2-methyl-6-[[(2R)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(3-acetyloxy-4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

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]+	961.26082	298.9
[M+Na]+	983.24276	298.8
[M-H]-	959.24626	304.1
[M+NH4]+	978.28736	301.0
[M+K]+	999.21670	286.2
[M+H-H2O]+	943.25080	289.4
[M+HCOO]-	1005.2517	301.6
[M+CH3COO]-	1019.2674	304.1
[M+Na-2H]-	981.22821	325.5
[M]+	960.25299	317.9
[M]-	960.25409	317.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.26082

298.9

[M+Na]+

983.24276

298.8

[M-H]-

959.24626

304.1

[M+NH4]+

978.28736

301.0

[M+K]+

999.21670

286.2

[M+H-H2O]+

943.25080

289.4

[M+HCOO]-

1005.2517

301.6

[M+CH3COO]-

1019.2674

304.1

[M+Na-2H]-

981.22821

325.5

[M]+

960.25299

317.9

[M]-

960.25409

317.9

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

Octa-acetylombuoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe