PubChemLite - Cytosporic acid (C22H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-15,18,23,26H,5-11H2,1-4H3,(H,27,28)/t12-,13+,14+,15-,18-,22+/m0/s1

InChIKey

DHAUNSINPICAFU-DSGRLQPCSA-N

Compound name

(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid

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]+	395.24281	192.7
[M+Na]+	417.22475	196.4
[M-H]-	393.22825	191.7
[M+NH4]+	412.26935	205.3
[M+K]+	433.19869	193.4
[M+H-H2O]+	377.23279	188.2
[M+HCOO]-	439.23373	200.8
[M+CH3COO]-	453.24938	222.4
[M+Na-2H]-	415.21020	186.9
[M]+	394.23498	192.4
[M]-	394.23608	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.24281

192.7

[M+Na]+

417.22475

196.4

[M-H]-

393.22825

191.7

[M+NH4]+

412.26935

205.3

[M+K]+

433.19869

193.4

[M+H-H2O]+

377.23279

188.2

[M+HCOO]-

439.23373

200.8

[M+CH3COO]-

453.24938

222.4

[M+Na-2H]-

415.21020

186.9

[M]+

394.23498

192.4

[M]-

394.23608

192.4

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

Cytosporic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe