PubChemLite - Acetylstachyflin (C25H33NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H33NO5/c1-13-6-7-19-23(3,4)20(30-14(2)27)8-9-25(19)24(13,5)11-16-18(28)10-15-17(21(16)31-25)12-26-22(15)29/h10,13,19-20,28H,6-9,11-12H2,1-5H3,(H,26,29)/t13-,19-,20-,24+,25-/m0/s1

InChIKey

PYXJLZDIRGAZQG-RGXVLITJSA-N

Compound name

[(1S,13R,14S,17S,19S)-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]+	428.24315	202.8
[M+Na]+	450.22509	209.4
[M-H]-	426.22859	205.7
[M+NH4]+	445.26969	220.1
[M+K]+	466.19903	205.0
[M+H-H2O]+	410.23313	195.2
[M+HCOO]-	472.23407	205.8
[M+CH3COO]-	486.24972	209.7
[M+Na-2H]-	448.21054	202.1
[M]+	427.23532	200.4
[M]-	427.23642	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.24315

202.8

[M+Na]+

450.22509

209.4

[M-H]-

426.22859

205.7

[M+NH4]+

445.26969

220.1

[M+K]+

466.19903

205.0

[M+H-H2O]+

410.23313

195.2

[M+HCOO]-

472.23407

205.8

[M+CH3COO]-

486.24972

209.7

[M+Na-2H]-

448.21054

202.1

[M]+

427.23532

200.4

[M]-

427.23642

200.4

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

Acetylstachyflin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe