PubChemLite - (hydroxy-tetramethyl-dioxo-[?]yl) acetate (C25H31NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)C(=O)NC5=O)O)C)CCC(C2(C)C)OC(=O)C

InChI

InChI=1S/C25H31NO6/c1-12-6-7-17-23(3,4)18(31-13(2)27)8-9-25(17)24(12,5)11-15-16(28)10-14-19(20(15)32-25)22(30)26-21(14)29/h10,12,17-18,28H,6-9,11H2,1-5H3,(H,26,29,30)/t12-,17-,18?,24+,25-/m0/s1

InChIKey

SRALXBBWLAACDF-XIOMWQLHSA-N

Compound name

[(1S,13R,14S,17S)-10-hydroxy-13,14,18,18-tetramethyl-5,7-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-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]+	442.22243	203.2
[M+Na]+	464.20437	210.7
[M-H]-	440.20787	206.5
[M+NH4]+	459.24897	220.0
[M+K]+	480.17831	206.7
[M+H-H2O]+	424.21241	196.2
[M+HCOO]-	486.21335	206.5
[M+CH3COO]-	500.22900	210.5
[M+Na-2H]-	462.18982	202.7
[M]+	441.21460	202.2
[M]-	441.21570	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.22243

203.2

[M+Na]+

464.20437

210.7

[M-H]-

440.20787

206.5

[M+NH4]+

459.24897

220.0

[M+K]+

480.17831

206.7

[M+H-H2O]+

424.21241

196.2

[M+HCOO]-

486.21335

206.5

[M+CH3COO]-

500.22900

210.5

[M+Na-2H]-

462.18982

202.7

[M]+

441.21460

202.2

[M]-

441.21570

202.2

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

(hydroxy-tetramethyl-dioxo-[?]yl) acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe