PubChemLite - (bromo-hydroxy-tetramethyl-oxo-[?]yl) acetate (C25H32BrNO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C(=C5C(=C4O3)CNC5=O)Br)O)C)CC[C@@H](C2(C)C)OC(=O)C

InChI

InChI=1S/C25H32BrNO5/c1-12-6-7-16-23(3,4)17(31-13(2)28)8-9-25(16)24(12,5)10-14-20(29)19(26)18-15(21(14)32-25)11-27-22(18)30/h12,16-17,29H,6-11H2,1-5H3,(H,27,30)/t12-,16-,17-,24+,25-/m0/s1

InChIKey

PZJCSESTQVOIQE-XXFVSEFJSA-N

Compound name

[(1S,13R,14S,17S,19S)-9-bromo-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-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]+	506.15368	213.6
[M+Na]+	528.13562	222.7
[M-H]-	504.13912	218.9
[M+NH4]+	523.18022	231.4
[M+K]+	544.10956	212.0
[M+H-H2O]+	488.14366	213.1
[M+HCOO]-	550.14460	215.1
[M+CH3COO]-	564.16025	221.7
[M+Na-2H]-	526.12107	213.1
[M]+	505.14585	230.1
[M]-	505.14695	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.15368

213.6

[M+Na]+

528.13562

222.7

[M-H]-

504.13912

218.9

[M+NH4]+

523.18022

231.4

[M+K]+

544.10956

212.0

[M+H-H2O]+

488.14366

213.1

[M+HCOO]-

550.14460

215.1

[M+CH3COO]-

564.16025

221.7

[M+Na-2H]-

526.12107

213.1

[M]+

505.14585

230.1

[M]-

505.14695

230.1

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

(bromo-hydroxy-tetramethyl-oxo-[?]yl) acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe