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	197.2
[M+Na]+	467.09487	206.7
[M+NH4]+	462.13947	202.9
[M+K]+	483.06881	204.9
[M-H]-	443.09837	200.9
[M+Na-2H]-	465.08032	194.0
[M]+	444.10510	199.4
[M]-	444.10620	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.11293

197.2

[M+Na]+

467.09487

206.7

[M+NH4]+

462.13947

202.9

[M+K]+

483.06881

204.9

[M-H]-

443.09837

200.9

[M+Na-2H]-

465.08032

194.0

[M]+

444.10510

199.4

[M]-

444.10620

199.4

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