PubChemLite - Kuguacin k (C25H34O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@@]3(C2C(=O)[C@@H]4[C@@]5(C3CCC(=O)C5(C)C)O4)C=O)C)C)C(=O)O

InChI

InChI=1S/C25H34O6/c1-13(20(29)30)14-8-9-23(5)18-17(28)19-25(31-19)15(6-7-16(27)21(25,2)3)24(18,12-26)11-10-22(14,23)4/h12-15,18-19H,6-11H2,1-5H3,(H,29,30)/t13-,14+,15?,18?,19+,22+,23-,24+,25+/m0/s1

InChIKey

JPATUKPENSZMCZ-JYODVAKASA-N

Compound name

(2S)-2-[(1R,7S,9S,12S,15R,16R)-1-formyl-6,6,12,16-tetramethyl-5,10-dioxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-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]+	431.24281	198.1
[M+Na]+	453.22475	206.2
[M-H]-	429.22825	203.2
[M+NH4]+	448.26935	215.5
[M+K]+	469.19869	204.9
[M+H-H2O]+	413.23279	195.9
[M+HCOO]-	475.23373	199.4
[M+CH3COO]-	489.24938	231.5
[M+Na-2H]-	451.21020	199.3
[M]+	430.23498	201.9
[M]-	430.23608	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24281

198.1

[M+Na]+

453.22475

206.2

[M-H]-

429.22825

203.2

[M+NH4]+

448.26935

215.5

[M+K]+

469.19869

204.9

[M+H-H2O]+

413.23279

195.9

[M+HCOO]-

475.23373

199.4

[M+CH3COO]-

489.24938

231.5

[M+Na-2H]-

451.21020

199.3

[M]+

430.23498

201.9

[M]-

430.23608

201.9

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

Kuguacin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe