PubChemLite - Antibiotic gr 95647x (C26H36O6)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CC3C(CC4C(C3C2)C4(C)C)O)C

InChI

InChI=1S/C26H36O6/c1-12(2)6-17(20-23(31)15(10-27)22(30)16(11-28)24(20)32)26(5)8-13-14(9-26)21-18(7-19(13)29)25(21,3)4/h10-14,17-19,21,29-32H,6-9H2,1-5H3

InChIKey

UYWXWYBEHLAUEW-UHFFFAOYSA-N

Compound name

2,4,6-trihydroxy-5-[1-(3-hydroxy-1,1,5-trimethyl-1a,2,3,3a,4,6,6a,6b-octahydrocyclopropa[e]inden-5-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde

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]+	445.25848	198.8
[M+Na]+	467.24042	207.0
[M-H]-	443.24392	202.3
[M+NH4]+	462.28502	209.4
[M+K]+	483.21436	201.4
[M+H-H2O]+	427.24846	197.1
[M+HCOO]-	489.24940	205.5
[M+CH3COO]-	503.26505	232.5
[M+Na-2H]-	465.22587	194.2
[M]+	444.25065	203.8
[M]-	444.25175	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25848

198.8

[M+Na]+

467.24042

207.0

[M-H]-

443.24392

202.3

[M+NH4]+

462.28502

209.4

[M+K]+

483.21436

201.4

[M+H-H2O]+

427.24846

197.1

[M+HCOO]-

489.24940

205.5

[M+CH3COO]-

503.26505

232.5

[M+Na-2H]-

465.22587

194.2

[M]+

444.25065

203.8

[M]-

444.25175

203.8

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

Antibiotic gr 95647x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe