PubChemLite - Nimbinic acid (C27H32O8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4O)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)O)C

InChI

InChI=1S/C27H32O8/c1-13-15(14-7-9-34-12-14)10-16-20(13)27(4)17(11-19(29)30)26(3)18(28)6-8-25(2,24(32)33-5)22(26)21(31)23(27)35-16/h6-9,12,15-17,21-23,31H,10-11H2,1-5H3,(H,29,30)

InChIKey

KGOYBAJIWVVEJU-UHFFFAOYSA-N

Compound name

2-[13-(furan-3-yl)-2-hydroxy-4-methoxycarbonyl-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetic 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]+	485.21700	209.5
[M+Na]+	507.19894	217.2
[M-H]-	483.20244	217.8
[M+NH4]+	502.24354	227.5
[M+K]+	523.17288	215.4
[M+H-H2O]+	467.20698	208.8
[M+HCOO]-	529.20792	218.0
[M+CH3COO]-	543.22357	237.0
[M+Na-2H]-	505.18439	206.3
[M]+	484.20917	215.2
[M]-	484.21027	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21700

209.5

[M+Na]+

507.19894

217.2

[M-H]-

483.20244

217.8

[M+NH4]+

502.24354

227.5

[M+K]+

523.17288

215.4

[M+H-H2O]+

467.20698

208.8

[M+HCOO]-

529.20792

218.0

[M+CH3COO]-

543.22357

237.0

[M+Na-2H]-

505.18439

206.3

[M]+

484.20917

215.2

[M]-

484.21027

215.2

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

Nimbinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe