PubChemLite - Akos040753359 (C24H32O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC[C@@H]2C=C([C@@H](C[C@]23[C@@H]4[C@@](C(=O)C(=C)[C@@H](O4)[C@H](C1)C)(C(=O)O3)C)C)C(=O)O

InChI

InChI=1S/C24H32O6/c1-12-7-6-8-16-10-17(20(26)27)14(3)11-24(16)21-23(5,22(28)30-24)19(25)15(4)18(29-21)13(2)9-12/h10,12-14,16,18,21H,4,6-9,11H2,1-3,5H3,(H,26,27)/t12-,13-,14+,16+,18-,21-,23+,24+/m0/s1

InChIKey

KQZIMLFKBWIOJJ-CHNXQSITSA-N

Compound name

(1R,3R,6R,10S,12S,13S,16S,19S)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-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]+	417.22716	195.8
[M+Na]+	439.20910	201.6
[M-H]-	415.21260	197.0
[M+NH4]+	434.25370	209.7
[M+K]+	455.18304	200.1
[M+H-H2O]+	399.21714	195.0
[M+HCOO]-	461.21808	199.6
[M+CH3COO]-	475.23373	225.7
[M+Na-2H]-	437.19455	193.3
[M]+	416.21933	192.9
[M]-	416.22043	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22716

195.8

[M+Na]+

439.20910

201.6

[M-H]-

415.21260

197.0

[M+NH4]+

434.25370

209.7

[M+K]+

455.18304

200.1

[M+H-H2O]+

399.21714

195.0

[M+HCOO]-

461.21808

199.6

[M+CH3COO]-

475.23373

225.7

[M+Na-2H]-

437.19455

193.3

[M]+

416.21933

192.9

[M]-

416.22043

192.9

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

Akos040753359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe