Astershionone c (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC(=O)O)C)C)C)C

InChI

InChI=1S/C27H44O3/c1-18-19(28)7-8-20-25(18,4)12-9-21-26(20,5)15-14-24(3)17-23(2,11-10-22(29)30)13-16-27(21,24)6/h18,20-21H,7-17H2,1-6H3,(H,29,30)/t18-,20+,21-,23+,24-,25+,26-,27+/m0/s1

InChIKey

KENPOJGXNZZKMX-NNQFISCCSA-N

Compound name

3-[(2S,4aR,4bS,6aS,7R,10aS,10bS,12aS)-2,4a,6a,7,10b,12a-hexamethyl-8-oxo-1,3,4,4b,5,6,7,9,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic 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]+	417.336316	201.7
[M+Na]+	439.318258	206.1
[M-H]-	415.321764	203.5
[M+NH4]+	434.362863	223.8
[M+K]+	455.292198	201.1
[M+H-H2O]+	399.326300	194.4
[M+HCOO]-	461.327241	203.9
[M+CH3COO]-	475.342891	229.0
[M+Na-2H]-	437.303706	201.6
[M]+	416.32849142	195.7
[M]-	416.32958858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.336316

201.7

[M+Na]+

439.318258

206.1

[M-H]-

415.321764

203.5

[M+NH4]+

434.362863

223.8

[M+K]+

455.292198

201.1

[M+H-H2O]+

399.326300

194.4

[M+HCOO]-

461.327241

203.9

[M+CH3COO]-

475.342891

229.0

[M+Na-2H]-

437.303706

201.6

[M]+

416.32849142

195.7

[M]-

416.32958858

195.7

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

Astershionone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe