PubChemLite - Stachyflin deriv. (C26H35NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H35NO5/c1-14-7-8-20-24(3,4)21(31-15(2)28)9-10-26(20)25(14,5)12-17-19(30-6)11-16-18(22(17)32-26)13-27-23(16)29/h11,14,20-21H,7-10,12-13H2,1-6H3,(H,27,29)/t14-,20-,21-,25+,26-/m0/s1

InChIKey

YZVCRFRDGFHURF-GLOIOXQNSA-N

Compound name

[(1S,13R,14S,17S,19S)-10-methoxy-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]+	442.25881	206.1
[M+Na]+	464.24075	212.6
[M-H]-	440.24425	210.1
[M+NH4]+	459.28535	223.5
[M+K]+	480.21469	208.8
[M+H-H2O]+	424.24879	197.9
[M+HCOO]-	486.24973	210.3
[M+CH3COO]-	500.26538	213.3
[M+Na-2H]-	462.22620	205.2
[M]+	441.25098	205.6
[M]-	441.25208	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.25881

206.1

[M+Na]+

464.24075

212.6

[M-H]-

440.24425

210.1

[M+NH4]+

459.28535

223.5

[M+K]+

480.21469

208.8

[M+H-H2O]+

424.24879

197.9

[M+HCOO]-

486.24973

210.3

[M+CH3COO]-

500.26538

213.3

[M+Na-2H]-

462.22620

205.2

[M]+

441.25098

205.6

[M]-

441.25208

205.6

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

Stachyflin deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe