PubChemLite - Australifungin (C23H36O6)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@@H](C)C1=C(C(=O)[C@H]2[C@H]([C@]1(C)C(=O)/C=C\O)[C@H](C[C@H]([C@H]2O)C)O)O

InChI

InChI=1S/C23H36O6/c1-5-6-7-8-9-13(2)18-22(29)21(28)17-19(15(25)12-14(3)20(17)27)23(18,4)16(26)10-11-24/h10-11,13-15,17,19-20,24-25,27,29H,5-9,12H2,1-4H3/b11-10-/t13-,14-,15+,17+,19-,20-,23-/m1/s1

InChIKey

QURROFPXYUFYAZ-GFHGMWMXSA-N

Compound name

(4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-[(Z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-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]+	409.25848	197.9
[M+Na]+	431.24042	201.8
[M-H]-	407.24392	195.6
[M+NH4]+	426.28502	209.6
[M+K]+	447.21436	197.4
[M+H-H2O]+	391.24846	193.5
[M+HCOO]-	453.24940	205.0
[M+CH3COO]-	467.26505	223.1
[M+Na-2H]-	429.22587	191.6
[M]+	408.25065	197.0
[M]-	408.25175	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.25848

197.9

[M+Na]+

431.24042

201.8

[M-H]-

407.24392

195.6

[M+NH4]+

426.28502

209.6

[M+K]+

447.21436

197.4

[M+H-H2O]+

391.24846

193.5

[M+HCOO]-

453.24940

205.0

[M+CH3COO]-

467.26505

223.1

[M+Na-2H]-

429.22587

191.6

[M]+

408.25065

197.0

[M]-

408.25175

197.0

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

Australifungin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe