PubChemLite - Nsc679009 (C21H24O6)

Structural Information

Molecular Formula

SMILES

CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)COC)C4=C2C=CC(O4)(C)C)C

InChI

InChI=1S/C21H24O6/c1-10-11(2)25-18-13-6-7-21(3,4)27-19(13)15-12(9-24-5)8-14(22)26-20(15)16(18)17(10)23/h6-8,10-11,17,23H,9H2,1-5H3

InChIKey

IJZOZRPKZDSIMG-UHFFFAOYSA-N

Compound name

18-hydroxy-6-(methoxymethyl)-10,10,16,17-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-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]+	373.16458	187.7
[M+Na]+	395.14652	198.6
[M-H]-	371.15002	195.5
[M+NH4]+	390.19112	201.3
[M+K]+	411.12046	198.6
[M+H-H2O]+	355.15456	179.7
[M+HCOO]-	417.15550	199.4
[M+CH3COO]-	431.17115	222.0
[M+Na-2H]-	393.13197	193.1
[M]+	372.15675	195.1
[M]-	372.15785	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.16458

187.7

[M+Na]+

395.14652

198.6

[M-H]-

371.15002

195.5

[M+NH4]+

390.19112

201.3

[M+K]+

411.12046

198.6

[M+H-H2O]+

355.15456

179.7

[M+HCOO]-

417.15550

199.4

[M+CH3COO]-

431.17115

222.0

[M+Na-2H]-

393.13197

193.1

[M]+

372.15675

195.1

[M]-

372.15785

195.1

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

Nsc679009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe