PubChemLite - Nsc657311 (C31H34O15)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)/C(=C(/C)\O)/C(=O)C)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C31H34O15/c1-12-9-21(41-16(5)35)26(28-24(12)20(39)10-22(45-28)25(13(2)32)14(3)33)29-31(44-19(8)38)30(43-18(7)37)27(42-17(6)36)23(46-29)11-40-15(4)34/h9-10,23,27,29-32H,11H2,1-8H3/b25-13-

InChIKey

FYXYNYDJHNUTPL-MXAYSNPKSA-N

Compound name

[3,4,5-triacetyloxy-6-[7-acetyloxy-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-5-methyl-4-oxochromen-8-yl]oxan-2-yl]methyl 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]+	647.19704	231.9
[M+Na]+	669.17898	233.6
[M-H]-	645.18248	238.5
[M+NH4]+	664.22358	255.1
[M+K]+	685.15292	241.1
[M+H-H2O]+	629.18702	223.8
[M+HCOO]-	691.18796	253.7
[M+CH3COO]-	705.20361	273.9
[M+Na-2H]-	667.16443	267.9
[M]+	646.18921	263.1
[M]-	646.19031	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.19704

231.9

[M+Na]+

669.17898

233.6

[M-H]-

645.18248

238.5

[M+NH4]+

664.22358

255.1

[M+K]+

685.15292

241.1

[M+H-H2O]+

629.18702

223.8

[M+HCOO]-

691.18796

253.7

[M+CH3COO]-

705.20361

273.9

[M+Na-2H]-

667.16443

267.9

[M]+

646.18921

263.1

[M]-

646.19031

263.1

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

Nsc657311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe