PubChemLite - Chebi:180854 (C28H28O9)

Structural Information

Molecular Formula

SMILES

CC12CC3C4(C56C1C(C7C=CC8=CC=CC(=O)C8(C7CCC5(C(=O)O4)O)C)(C(=O)O6)OCC2C(=O)O3)C

InChI

InChI=1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3

InChIKey

KUSIVZBQAMNZCO-UHFFFAOYSA-N

Compound name

5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone

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]+	509.18062	245.1
[M+Na]+	531.16256	249.6
[M-H]-	507.16606	247.1
[M+NH4]+	526.20716	253.1
[M+K]+	547.13650	248.2
[M+H-H2O]+	491.17060	237.3
[M+HCOO]-	553.17154	240.9
[M+CH3COO]-	567.18719	243.4
[M+Na-2H]-	529.14801	237.7
[M]+	508.17279	244.9
[M]-	508.17389	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.18062

245.1

[M+Na]+

531.16256

249.6

[M-H]-

507.16606

247.1

[M+NH4]+

526.20716

253.1

[M+K]+

547.13650

248.2

[M+H-H2O]+

491.17060

237.3

[M+HCOO]-

553.17154

240.9

[M+CH3COO]-

567.18719

243.4

[M+Na-2H]-

529.14801

237.7

[M]+

508.17279

244.9

[M]-

508.17389

244.9

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

Chebi:180854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe