Limonoate a-ring-lactone (C26H32O9)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O

InChI

InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

InChIKey

JQTDUZWQZNXSOU-MSGMIQHVSA-N

Compound name

(1R,2R,2'S,5S,6R,7R,10R,13S)-5-[(S)-furan-3-yl(hydroxy)methyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-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]+	489.211896	197.6
[M+Na]+	511.193838	205.6
[M-H]-	487.197344	208.3
[M+NH4]+	506.238443	209.2
[M+K]+	527.167778	209.7
[M+H-H2O]+	471.201880	197.3
[M+HCOO]-	533.202821	197.2
[M+CH3COO]-	547.218471	205.9
[M+Na-2H]-	509.179286	200.1
[M]+	488.20407142	204.5
[M]-	488.20516858	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.211896

197.6

[M+Na]+

511.193838

205.6

[M-H]-

487.197344

208.3

[M+NH4]+

506.238443

209.2

[M+K]+

527.167778

209.7

[M+H-H2O]+

471.201880

197.3

[M+HCOO]-

533.202821

197.2

[M+CH3COO]-

547.218471

205.9

[M+Na-2H]-

509.179286

200.1

[M]+

488.20407142

204.5

[M]-

488.20516858

204.5

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

Limonoate a-ring-lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe