PubChemLite - Compound of formula (ii) (C41H62O13)

Structural Information

Molecular Formula

SMILES

CC1CCCCC(OC(=O)CC(C(C2C(C(=O)C(C3(O2)CCC(C(O3)C(C1OC(=O)C)OC)O)C)C)C)O)C(C)CC(C)C(=O)C4=CC(=C(C(=C4)O)C)O

InChI

InChI=1S/C41H62O13/c1-20-12-10-11-13-33(21(2)16-22(3)35(48)28-17-30(44)23(4)31(45)18-28)52-34(47)19-32(46)24(5)38-25(6)36(49)26(7)41(53-38)15-14-29(43)39(54-41)40(50-9)37(20)51-27(8)42/h17-18,20-22,24-26,29,32-33,37-40,43-46H,10-16,19H2,1-9H3

InChIKey

DONRWJMNVLPBGL-UHFFFAOYSA-N

Compound name

[11-[5-(3,5-dihydroxy-4-methylphenyl)-4-methyl-5-oxopentan-2-yl]-7,20-dihydroxy-18-methoxy-2,4,6,16-tetramethyl-3,9-dioxo-10,23,24-trioxatricyclo[17.3.1.11,5]tetracosan-17-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]+	763.42635	282.0
[M+Na]+	785.40829	284.3
[M-H]-	761.41179	279.4
[M+NH4]+	780.45289	282.1
[M+K]+	801.38223	268.6
[M+H-H2O]+	745.41633	264.3
[M+HCOO]-	807.41727	283.1
[M+CH3COO]-	821.43292	290.7
[M+Na-2H]-	783.39374	304.9
[M]+	762.41852	293.9
[M]-	762.41962	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.42635

282.0

[M+Na]+

785.40829

284.3

[M-H]-

761.41179

279.4

[M+NH4]+

780.45289

282.1

[M+K]+

801.38223

268.6

[M+H-H2O]+

745.41633

264.3

[M+HCOO]-

807.41727

283.1

[M+CH3COO]-

821.43292

290.7

[M+Na-2H]-

783.39374

304.9

[M]+

762.41852

293.9

[M]-

762.41962

293.9

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

Compound of formula (ii)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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