PubChemLite - (-)-viriditoxin (C34H30O14)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)O)C(=C3C(=C2)C[C@H](OC3=O)CC(=O)OC)O)C4=C(C=C(C5=C4C=C6C[C@H](OC(=O)C6=C5O)CC(=O)OC)O)OC

InChI

InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)45-3)47-33(41)25(13)31(27)39)29(21)30-18-8-14-6-16(10-24(38)46-4)48-34(42)26(14)32(40)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36,39-40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1

InChIKey

GMCZVCXZGZGZPX-HOTGVXAUSA-N

Compound name

methyl 2-[(3S)-6-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-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]+	663.17088	247.4
[M+Na]+	685.15282	249.6
[M+NH4]+	680.19742	248.4
[M+K]+	701.12676	254.3
[M-H]-	661.15632	243.2
[M+Na-2H]-	683.13827	266.7
[M]+	662.16305	246.7
[M]-	662.16415	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.17088

247.4

[M+Na]+

685.15282

249.6

[M+NH4]+

680.19742

248.4

[M+K]+

701.12676

254.3

[M-H]-

661.15632

243.2

[M+Na-2H]-

683.13827

266.7

[M]+

662.16305

246.7

[M]-

662.16415

246.7

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

(-)-viriditoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe