PubChemLite - Stachyflin (C23H31NO4)

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)O

InChI

InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18-,22+,23-/m0/s1

InChIKey

KUWCILGWLAWLGB-SFJHCMNLSA-N

Compound name

(1S,13R,14S,17S,19S)-10,19-dihydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

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]+	386.23258	193.9
[M+Na]+	408.21452	201.5
[M-H]-	384.21802	196.0
[M+NH4]+	403.25912	212.5
[M+K]+	424.18846	195.7
[M+H-H2O]+	368.22256	186.4
[M+HCOO]-	430.22350	196.9
[M+CH3COO]-	444.23915	201.3
[M+Na-2H]-	406.19997	194.4
[M]+	385.22475	189.2
[M]-	385.22585	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.23258

193.9

[M+Na]+

408.21452

201.5

[M-H]-

384.21802

196.0

[M+NH4]+

403.25912

212.5

[M+K]+

424.18846

195.7

[M+H-H2O]+

368.22256

186.4

[M+HCOO]-

430.22350

196.9

[M+CH3COO]-

444.23915

201.3

[M+Na-2H]-

406.19997

194.4

[M]+

385.22475

189.2

[M]-

385.22585

189.2

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

Stachyflin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe