PubChemLite - Chembl362899 (C31H38O10)

Structural Information

Molecular Formula

SMILES

CCOCC1=CC(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C(C)C)(C)C

InChI

InChI=1S/C31H38O10/c1-9-36-15-17-14-19(32)18-10-11-20-21(22(18)37-17)23(24(28(4,5)40-20)39-25(33)16(2)3)38-27(35)31-13-12-30(8,26(34)41-31)29(31,6)7/h10-11,14,16,23-24H,9,12-13,15H2,1-8H3/t23-,24-,30?,31?/m1/s1

InChIKey

QZLIVNUOJTXRRT-QCONXSNSSA-N

Compound name

[(9R,10R)-2-(ethoxymethyl)-8,8-dimethyl-9-(2-methylpropanoyloxy)-4-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-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]+	571.25378	223.0
[M+Na]+	593.23572	230.9
[M-H]-	569.23922	232.1
[M+NH4]+	588.28032	237.8
[M+K]+	609.20966	233.2
[M+H-H2O]+	553.24376	220.0
[M+HCOO]-	615.24470	230.1
[M+CH3COO]-	629.26035	257.6
[M+Na-2H]-	591.22117	224.0
[M]+	570.24595	236.8
[M]-	570.24705	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.25378

223.0

[M+Na]+

593.23572

230.9

[M-H]-

569.23922

232.1

[M+NH4]+

588.28032

237.8

[M+K]+

609.20966

233.2

[M+H-H2O]+

553.24376

220.0

[M+HCOO]-

615.24470

230.1

[M+CH3COO]-

629.26035

257.6

[M+Na-2H]-

591.22117

224.0

[M]+

570.24595

236.8

[M]-

570.24705

236.8

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

Chembl362899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe