Nsc159631 (C32H30O14)

Structural Information

Molecular Formula

SMILES

CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O

InChI

InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3

InChIKey

NFZJAYYORNVZNI-UHFFFAOYSA-N

Compound name

methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-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]+	639.170876	239.9
[M+Na]+	661.152818	244.4
[M-H]-	637.156324	237.7
[M+NH4]+	656.197423	242.0
[M+K]+	677.126758	235.5
[M+H-H2O]+	621.160860	231.5
[M+HCOO]-	683.161801	243.9
[M+CH3COO]-	697.177451	247.9
[M+Na-2H]-	659.138266	262.1
[M]+	638.16305142	254.3
[M]-	638.16414858	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.170876

239.9

[M+Na]+

661.152818

244.4

[M-H]-

637.156324

237.7

[M+NH4]+

656.197423

242.0

[M+K]+

677.126758

235.5

[M+H-H2O]+

621.160860

231.5

[M+HCOO]-

683.161801

243.9

[M+CH3COO]-

697.177451

247.9

[M+Na-2H]-

659.138266

262.1

[M]+

638.16305142

254.3

[M]-

638.16414858

254.3

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

Nsc159631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe