PubChemLite - Isolimonic acid 16->17-lactone (C26H32O9)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C

InChI

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

InChIKey

SZSLZBYOLTYIOE-UHFFFAOYSA-N

Compound name

3-[7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic 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]+	489.21190	204.0
[M+Na]+	511.19384	212.6
[M+NH4]+	506.23844	216.2
[M+K]+	527.16778	207.1
[M-H]-	487.19734	216.6
[M+Na-2H]-	509.17929	208.3
[M]+	488.20407	210.7
[M]-	488.20517	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21190

204.0

[M+Na]+

511.19384

212.6

[M+NH4]+

506.23844

216.2

[M+K]+

527.16778

207.1

[M-H]-

487.19734

216.6

[M+Na-2H]-

509.17929

208.3

[M]+

488.20407

210.7

[M]-

488.20517

210.7

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

Isolimonic acid 16->17-lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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