PubChemLite - Nodakenin tetraacetate (C28H32O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@H]2CC3=C(O2)C=C4C(=C3)C=CC(=O)O4)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H32O13/c1-13(29)34-12-21-24(35-14(2)30)25(36-15(3)31)26(37-16(4)32)27(40-21)41-28(5,6)22-10-18-9-17-7-8-23(33)39-19(17)11-20(18)38-22/h7-9,11,21-22,24-27H,10,12H2,1-6H3/t21-,22-,24-,25+,26-,27+/m1/s1

InChIKey

HMIHPLZENIULEH-VZJUQIMDSA-N

Compound name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl 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]+	577.19155	224.5
[M+Na]+	599.17349	227.3
[M-H]-	575.17699	234.0
[M+NH4]+	594.21809	227.0
[M+K]+	615.14743	233.7
[M+H-H2O]+	559.18153	218.2
[M+HCOO]-	621.18247	232.8
[M+CH3COO]-	635.19812	257.8
[M+Na-2H]-	597.15894	223.2
[M]+	576.18372	237.5
[M]-	576.18482	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.19155

224.5

[M+Na]+

599.17349

227.3

[M-H]-

575.17699

234.0

[M+NH4]+

594.21809

227.0

[M+K]+

615.14743

233.7

[M+H-H2O]+

559.18153

218.2

[M+HCOO]-

621.18247

232.8

[M+CH3COO]-

635.19812

257.8

[M+Na-2H]-

597.15894

223.2

[M]+

576.18372

237.5

[M]-

576.18482

237.5

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

Nodakenin tetraacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe