PubChemLite - Heliquinomycin (C33H30O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2C3=C(C4=C(C(=C3OC25C(CC6=C(O5)C(=C7C(=C6)C=C(OC7=O)C(=O)OC)O)O)O)C(=O)C(=CC4=O)OC)O)OC)O

InChI

InChI=1S/C33H30O17/c1-10-23(36)15(44-3)9-18(46-10)48-30-22-25(38)20-13(34)8-14(43-2)24(37)21(20)27(40)29(22)50-33(30)17(35)7-12-5-11-6-16(31(41)45-4)47-32(42)19(11)26(39)28(12)49-33/h5-6,8,10,15,17-18,23,30,35-36,38-40H,7,9H2,1-4H3

InChIKey

MLFZQFHGXSVTGX-UHFFFAOYSA-N

Compound name

methyl 3,4',9',10-tetrahydroxy-3'-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

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]+	699.15558	252.8
[M+Na]+	721.13752	255.9
[M-H]-	697.14102	251.0
[M+NH4]+	716.18212	255.0
[M+K]+	737.11146	254.3
[M+H-H2O]+	681.14556	249.7
[M+HCOO]-	743.14650	256.6
[M+CH3COO]-	757.16215	260.1
[M+Na-2H]-	719.12297	271.8
[M]+	698.14775	265.5
[M]-	698.14885	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.15558

252.8

[M+Na]+

721.13752

255.9

[M-H]-

697.14102

251.0

[M+NH4]+

716.18212

255.0

[M+K]+

737.11146

254.3

[M+H-H2O]+

681.14556

249.7

[M+HCOO]-

743.14650

256.6

[M+CH3COO]-

757.16215

260.1

[M+Na-2H]-

719.12297

271.8

[M]+

698.14775

265.5

[M]-

698.14885

265.5

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

Heliquinomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe