PubChemLite - Deacetylnomilinic acid (C26H34O9)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C(CC(=O)O)O

InChI

InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)

InChIKey

OZOFRBKHLATMMU-UHFFFAOYSA-N

Compound name

3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-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]+	491.22756	206.4
[M+Na]+	513.20950	214.6
[M+NH4]+	508.25410	216.2
[M+K]+	529.18344	209.9
[M-H]-	489.21300	216.8
[M+Na-2H]-	511.19495	210.9
[M]+	490.21973	212.2
[M]-	490.22083	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22756

206.4

[M+Na]+

513.20950

214.6

[M+NH4]+

508.25410

216.2

[M+K]+

529.18344

209.9

[M-H]-

489.21300

216.8

[M+Na-2H]-

511.19495

210.9

[M]+

490.21973

212.2

[M]-

490.22083

212.2

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

Deacetylnomilinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe