PubChemLite - Rugulosin (C30H22O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O

InChI

InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3

InChIKey

QFDPVUTXKUGISP-UHFFFAOYSA-N

Compound name

8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone

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]+	543.12858	218.8
[M+Na]+	565.11052	226.4
[M-H]-	541.11402	218.7
[M+NH4]+	560.15512	234.2
[M+K]+	581.08446	222.1
[M+H-H2O]+	525.11856	213.2
[M+HCOO]-	587.11950	215.4
[M+CH3COO]-	601.13515	256.7
[M+Na-2H]-	563.09597	257.1
[M]+	542.12075	259.2
[M]-	542.12185	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.12858

218.8

[M+Na]+

565.11052

226.4

[M-H]-

541.11402

218.7

[M+NH4]+

560.15512

234.2

[M+K]+

581.08446

222.1

[M+H-H2O]+

525.11856

213.2

[M+HCOO]-

587.11950

215.4

[M+CH3COO]-

601.13515

256.7

[M+Na-2H]-

563.09597

257.1

[M]+

542.12075

259.2

[M]-

542.12185

259.2

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

Rugulosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe