PubChemLite - Lankacidinol 8,14-diacetate (C29H39NO9)

Structural Information

Molecular Formula

SMILES

CC1C2CC(/C=C\C(=C/CC(/C=C\C(=C/C(C(C1=O)(C(=O)O2)C)NC(=O)C(C)O)\C)OC(=O)C)\C)OC(=O)C

InChI

InChI=1S/C29H39NO9/c1-16-8-11-22(37-20(5)32)12-10-17(2)14-25(30-27(35)19(4)31)29(7)26(34)18(3)24(39-28(29)36)15-23(13-9-16)38-21(6)33/h8-10,12-14,18-19,22-25,31H,11,15H2,1-7H3,(H,30,35)/b12-10-,13-9-,16-8-,17-14-

InChIKey

UIMHWKWOAXIMNL-SPTYDRLTSA-N

Compound name

[(3Z,5Z,9Z,11Z)-13-acetyloxy-2-(2-hydroxypropanoylamino)-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-7-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]+	546.26978	254.3
[M+Na]+	568.25172	250.1
[M-H]-	544.25522	234.7
[M+NH4]+	563.29632	260.7
[M+K]+	584.22566	253.4
[M+H-H2O]+	528.25976	256.3
[M+HCOO]-	590.26070	245.1
[M+CH3COO]-	604.27635	249.8
[M+Na-2H]-	566.23717	254.6
[M]+	545.26195	259.8
[M]-	545.26305	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.26978

254.3

[M+Na]+

568.25172

250.1

[M-H]-

544.25522

234.7

[M+NH4]+

563.29632

260.7

[M+K]+

584.22566

253.4

[M+H-H2O]+

528.25976

256.3

[M+HCOO]-

590.26070

245.1

[M+CH3COO]-

604.27635

249.8

[M+Na-2H]-

566.23717

254.6

[M]+

545.26195

259.8

[M]-

545.26305

259.8

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

Lankacidinol 8,14-diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe