PubChemLite - Refchem:1092769 (C20H24O10)

Structural Information

Molecular Formula

SMILES

CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O

InChI

InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3

InChIKey

SQOJOAFXDQDRGF-UHFFFAOYSA-N

Compound name

8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

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]+	425.14421	179.6
[M+Na]+	447.12615	188.4
[M-H]-	423.12965	188.9
[M+NH4]+	442.17075	203.5
[M+K]+	463.10009	188.8
[M+H-H2O]+	407.13419	189.9
[M+HCOO]-	469.13513	186.6
[M+CH3COO]-	483.15078	190.9
[M+Na-2H]-	445.11160	182.3
[M]+	424.13638	187.8
[M]-	424.13748	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14421

179.6

[M+Na]+

447.12615

188.4

[M-H]-

423.12965

188.9

[M+NH4]+

442.17075

203.5

[M+K]+

463.10009

188.8

[M+H-H2O]+

407.13419

189.9

[M+HCOO]-

469.13513

186.6

[M+CH3COO]-

483.15078

190.9

[M+Na-2H]-

445.11160

182.3

[M]+

424.13638

187.8

[M]-

424.13748

187.8

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

Refchem:1092769

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe