PubChemLite - Nsc649226 (C31H34O11)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)C

InChI

InChI=1S/C31H34O11/c1-14(2)5-7-18-24(35)23-19(34)12-21-17(9-10-31(3,4)42-21)29(23)41-28(18)16-8-6-15(33)11-20(16)39-30-27(38)26(37)25(36)22(13-32)40-30/h5-6,8-12,22,25-27,30,32-34,36-38H,7,13H2,1-4H3

InChIKey

UIMGPOISWDHZQE-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

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]+	583.21738	243.9
[M+Na]+	605.19932	249.4
[M-H]-	581.20282	250.0
[M+NH4]+	600.24392	243.3
[M+K]+	621.17326	250.9
[M+H-H2O]+	565.20736	233.4
[M+HCOO]-	627.20830	245.3
[M+CH3COO]-	641.22395	256.1
[M+Na-2H]-	603.18477	256.9
[M]+	582.20955	248.6
[M]-	582.21065	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.21738

243.9

[M+Na]+

605.19932

249.4

[M-H]-

581.20282

250.0

[M+NH4]+

600.24392

243.3

[M+K]+

621.17326

250.9

[M+H-H2O]+

565.20736

233.4

[M+HCOO]-

627.20830

245.3

[M+CH3COO]-

641.22395

256.1

[M+Na-2H]-

603.18477

256.9

[M]+

582.20955

248.6

[M]-

582.21065

248.6

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

Nsc649226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe