PubChemLite - 8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione (C20H24O10)

Structural Information

Molecular Formula

SMILES

CC1C2C(C(C34C25C(=O)OC3C(C(C46C(C(=O)OC6O5)O)C(C)(C)C)O)O)OC1=O

InChI

InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3

InChIKey

KDKROYXEHCYLJQ-UHFFFAOYSA-N

Compound name

8-tert-butyl-6,9,12-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	182.0
[M+Na]+	447.12615	190.2
[M-H]-	423.12965	191.5
[M+NH4]+	442.17075	204.3
[M+K]+	463.10009	190.9
[M+H-H2O]+	407.13419	192.4
[M+HCOO]-	469.13513	188.9
[M+CH3COO]-	483.15078	224.4
[M+Na-2H]-	445.11160	182.5
[M]+	424.13638	189.9
[M]-	424.13748	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14421

182.0

[M+Na]+

447.12615

190.2

[M-H]-

423.12965

191.5

[M+NH4]+

442.17075

204.3

[M+K]+

463.10009

190.9

[M+H-H2O]+

407.13419

192.4

[M+HCOO]-

469.13513

188.9

[M+CH3COO]-

483.15078

224.4

[M+Na-2H]-

445.11160

182.5

[M]+

424.13638

189.9

[M]-

424.13748

189.9

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

8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe