PubChemLite - (chloro-hydroxy-tetramethyl-oxo-[?]yl) acetate (C25H32ClNO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H32ClNO5/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

SFTAZGYEYYJFLX-XXFVSEFJSA-N

Compound name

[(1S,13R,14S,17S,19S)-9-chloro-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]+	462.20418	207.5
[M+Na]+	484.18612	215.8
[M-H]-	460.18962	210.8
[M+NH4]+	479.23072	224.7
[M+K]+	500.16006	210.3
[M+H-H2O]+	444.19416	201.2
[M+HCOO]-	506.19510	206.4
[M+CH3COO]-	520.21075	214.6
[M+Na-2H]-	482.17157	206.1
[M]+	461.19635	207.8
[M]-	461.19745	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.20418

207.5

[M+Na]+

484.18612

215.8

[M-H]-

460.18962

210.8

[M+NH4]+

479.23072

224.7

[M+K]+

500.16006

210.3

[M+H-H2O]+

444.19416

201.2

[M+HCOO]-

506.19510

206.4

[M+CH3COO]-

520.21075

214.6

[M+Na-2H]-

482.17157

206.1

[M]+

461.19635

207.8

[M]-

461.19745

207.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe