Amcinafal (C26H35FO6)

Structural Information

Molecular Formula

SMILES

CCC1(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)F)C)CC

InChI

InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17-,18-,19-,21+,22-,23-,25-,26+/m0/s1

InChIKey

NSZFBGIRFCHKOE-LFZVSNMSSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12R,13S)-6,6-diethyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-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]+	463.249036	205.8
[M+Na]+	485.230978	214.2
[M-H]-	461.234484	208.9
[M+NH4]+	480.275583	227.4
[M+K]+	501.204918	209.9
[M+H-H2O]+	445.239020	201.1
[M+HCOO]-	507.239961	208.5
[M+CH3COO]-	521.255611	213.3
[M+Na-2H]-	483.216426	206.8
[M]+	462.24121142	206.3
[M]-	462.24230858	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.249036

205.8

[M+Na]+

485.230978

214.2

[M-H]-

461.234484

208.9

[M+NH4]+

480.275583

227.4

[M+K]+

501.204918

209.9

[M+H-H2O]+

445.239020

201.1

[M+HCOO]-

507.239961

208.5

[M+CH3COO]-

521.255611

213.3

[M+Na-2H]-

483.216426

206.8

[M]+

462.24121142

206.3

[M]-

462.24230858

206.3

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

Amcinafal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe