PubChemLite - (benzyloxy-tetramethyl-oxo-[?]yl) acetate (C32H39NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)CNC5=O)OCC6=CC=CC=C6)C)CC[C@@H](C2(C)C)OC(=O)C

InChI

InChI=1S/C32H39NO5/c1-19-11-12-26-30(3,4)27(37-20(2)34)13-14-32(26)31(19,5)16-23-25(36-18-21-9-7-6-8-10-21)15-22-24(28(23)38-32)17-33-29(22)35/h6-10,15,19,26-27H,11-14,16-18H2,1-5H3,(H,33,35)/t19-,26-,27-,31+,32-/m0/s1

InChIKey

FVNGVMVXRYRCNM-XYIWIZHDSA-N

Compound name

[(1S,13R,14S,17S,19S)-13,14,18,18-tetramethyl-7-oxo-10-phenylmethoxy-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]+	518.29012	227.6
[M+Na]+	540.27206	232.5
[M-H]-	516.27556	234.1
[M+NH4]+	535.31666	240.9
[M+K]+	556.24600	227.6
[M+H-H2O]+	500.28010	215.8
[M+HCOO]-	562.28104	230.9
[M+CH3COO]-	576.29669	232.8
[M+Na-2H]-	538.25751	224.9
[M]+	517.28229	226.0
[M]-	517.28339	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.29012

227.6

[M+Na]+

540.27206

232.5

[M-H]-

516.27556

234.1

[M+NH4]+

535.31666

240.9

[M+K]+

556.24600

227.6

[M+H-H2O]+

500.28010

215.8

[M+HCOO]-

562.28104

230.9

[M+CH3COO]-

576.29669

232.8

[M+Na-2H]-

538.25751

224.9

[M]+

517.28229

226.0

[M]-

517.28339

226.0

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

(benzyloxy-tetramethyl-oxo-[?]yl) acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe