PubChemLite - Luquilloamide d (C25H42ClNO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](C(C(=O)[C@@H]([C@]1(C)O)/C(=C\Cl)/CCNC(=O)CCCCC(C)(C)C)(C)C)OC(=O)C

InChI

InChI=1S/C25H42ClNO5/c1-16-22(32-17(2)28)24(6,7)21(30)20(25(16,8)31)18(15-26)12-14-27-19(29)11-9-10-13-23(3,4)5/h15-16,20,22,31H,9-14H2,1-8H3,(H,27,29)/b18-15-/t16-,20+,22+,25-/m1/s1

InChIKey

BFFCKAJIGUYOFK-WDSAIIFLSA-N

Compound name

[(1S,4R,5R,6R)-4-[(Z)-1-chloro-4-(6,6-dimethylheptanoylamino)but-1-en-2-yl]-5-hydroxy-2,2,5,6-tetramethyl-3-oxocyclohexyl] 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]+	472.28243	206.4
[M+Na]+	494.26437	210.7
[M-H]-	470.26787	207.5
[M+NH4]+	489.30897	219.6
[M+K]+	510.23831	207.0
[M+H-H2O]+	454.27241	204.6
[M+HCOO]-	516.27335	214.0
[M+CH3COO]-	530.28900	238.9
[M+Na-2H]-	492.24982	202.2
[M]+	471.27460	212.2
[M]-	471.27570	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.28243

206.4

[M+Na]+

494.26437

210.7

[M-H]-

470.26787

207.5

[M+NH4]+

489.30897

219.6

[M+K]+

510.23831

207.0

[M+H-H2O]+

454.27241

204.6

[M+HCOO]-

516.27335

214.0

[M+CH3COO]-

530.28900

238.9

[M+Na-2H]-

492.24982

202.2

[M]+

471.27460

212.2

[M]-

471.27570

212.2

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

Luquilloamide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe