PubChemLite - Australifunginol (C23H38O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H38O6/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/h13-15,17,19-20,24-25,27,29H,5-12H2,1-4H3/t13-,14-,15+,17+,19-,20-,23-/m1/s1

InChIKey

SIPMDGHVOPMZQY-VLBDLMECSA-N

Compound name

(4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-(3-hydroxypropanoyl)-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]+	411.27413	199.3
[M+Na]+	433.25607	202.9
[M-H]-	409.25957	196.9
[M+NH4]+	428.30067	211.0
[M+K]+	449.23001	199.1
[M+H-H2O]+	393.26411	194.7
[M+HCOO]-	455.26505	206.2
[M+CH3COO]-	469.28070	224.4
[M+Na-2H]-	431.24152	193.0
[M]+	410.26630	199.2
[M]-	410.26740	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.27413

199.3

[M+Na]+

433.25607

202.9

[M-H]-

409.25957

196.9

[M+NH4]+

428.30067

211.0

[M+K]+

449.23001

199.1

[M+H-H2O]+

393.26411

194.7

[M+HCOO]-

455.26505

206.2

[M+CH3COO]-

469.28070

224.4

[M+Na-2H]-

431.24152

193.0

[M]+

410.26630

199.2

[M]-

410.26740

199.2

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

Australifunginol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe