PubChemLite - (acetoxy-tetramethyl-oxo-[?]yl) acetate (C27H35NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35NO6/c1-14-7-8-21-25(4,5)22(33-16(3)30)9-10-27(21)26(14,6)12-18-20(32-15(2)29)11-17-19(23(18)34-27)13-28-24(17)31/h11,14,21-22H,7-10,12-13H2,1-6H3,(H,28,31)/t14-,21-,22-,26+,27-/m0/s1

InChIKey

VHHIMMSSKLHQKD-KSERQBBWSA-N

Compound name

[(1S,13R,14S,17S,19S)-10-acetyloxy-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]+	470.25371	211.0
[M+Na]+	492.23565	216.8
[M-H]-	468.23915	214.8
[M+NH4]+	487.28025	226.9
[M+K]+	508.20959	213.7
[M+H-H2O]+	452.24369	203.3
[M+HCOO]-	514.24463	214.1
[M+CH3COO]-	528.26028	237.7
[M+Na-2H]-	490.22110	209.3
[M]+	469.24588	211.0
[M]-	469.24698	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.25371

211.0

[M+Na]+

492.23565

216.8

[M-H]-

468.23915

214.8

[M+NH4]+

487.28025

226.9

[M+K]+

508.20959

213.7

[M+H-H2O]+

452.24369

203.3

[M+HCOO]-

514.24463

214.1

[M+CH3COO]-

528.26028

237.7

[M+Na-2H]-

490.22110

209.3

[M]+

469.24588

211.0

[M]-

469.24698

211.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe