PubChemLite - Nsc107229 (C29H30O9)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C=C3O2)OC(=O)C)C(C)(C)C=C)O)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C29H30O9/c1-9-29(7,8)24-20(35-15(4)30)13-19-23(26(24)34)25(33)22-18(11-10-14(2)3)12-21(36-16(5)31)27(28(22)38-19)37-17(6)32/h9-10,12-13,34H,1,11H2,2-8H3

InChIKey

XIIIGMHFKPCROD-UHFFFAOYSA-N

Compound name

[4,6-diacetyloxy-8-hydroxy-7-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)-9-oxoxanthen-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]+	523.19624	220.1
[M+Na]+	545.17818	227.9
[M-H]-	521.18168	225.3
[M+NH4]+	540.22278	226.5
[M+K]+	561.15212	227.6
[M+H-H2O]+	505.18622	212.1
[M+HCOO]-	567.18716	232.9
[M+CH3COO]-	581.20281	250.6
[M+Na-2H]-	543.16363	218.2
[M]+	522.18841	233.0
[M]-	522.18951	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.19624

220.1

[M+Na]+

545.17818

227.9

[M-H]-

521.18168

225.3

[M+NH4]+

540.22278

226.5

[M+K]+

561.15212

227.6

[M+H-H2O]+

505.18622

212.1

[M+HCOO]-

567.18716

232.9

[M+CH3COO]-

581.20281

250.6

[M+Na-2H]-

543.16363

218.2

[M]+

522.18841

233.0

[M]-

522.18951

233.0

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

Nsc107229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe