PubChemLite - Griseucin a (C22H20O10)

Structural Information

Molecular Formula

SMILES

CC1CC(C(C2(O1)C3=C(C4C(O2)CC(=O)O4)C(=O)C5=C(C3=O)C(=CC=C5)O)O)OC(=O)C

InChI

InChI=1S/C22H20O10/c1-8-6-13(29-9(2)23)21(28)22(31-8)17-16(20-12(32-22)7-14(25)30-20)18(26)10-4-3-5-11(24)15(10)19(17)27/h3-5,8,12-13,20-21,24,28H,6-7H2,1-2H3

InChIKey

DKQCCDMPFPKSEP-UHFFFAOYSA-N

Compound name

(3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl) acetate

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]+	445.11293	194.8
[M+Na]+	467.09487	202.7
[M-H]-	443.09837	202.4
[M+NH4]+	462.13947	205.6
[M+K]+	483.06881	203.6
[M+H-H2O]+	427.10291	189.2
[M+HCOO]-	489.10385	200.8
[M+CH3COO]-	503.11950	231.5
[M+Na-2H]-	465.08032	195.9
[M]+	444.10510	198.1
[M]-	444.10620	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.11293

194.8

[M+Na]+

467.09487

202.7

[M-H]-

443.09837

202.4

[M+NH4]+

462.13947

205.6

[M+K]+

483.06881

203.6

[M+H-H2O]+

427.10291

189.2

[M+HCOO]-

489.10385

200.8

[M+CH3COO]-

503.11950

231.5

[M+Na-2H]-

465.08032

195.9

[M]+

444.10510

198.1

[M]-

444.10620

198.1

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

Griseucin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe