PubChemLite - Chembl266091 (C21H24O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H](CO4)C)O

InChI

InChI=1S/C21H24O5/c1-5-6-12-9-14(22)25-20-15(12)19-13(7-8-21(3,4)26-19)18-16(20)17(23)11(2)10-24-18/h7-9,11,17,23H,5-6,10H2,1-4H3/t11-,17-/m0/s1

InChIKey

TXJUQTAMRSPFTG-GTNSWQLSSA-N

Compound name

(17S,18S)-18-hydroxy-10,10,17-trimethyl-6-propyl-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]+	357.16966	184.7
[M+Na]+	379.15160	195.1
[M-H]-	355.15510	192.2
[M+NH4]+	374.19620	198.8
[M+K]+	395.12554	194.1
[M+H-H2O]+	339.15964	176.7
[M+HCOO]-	401.16058	196.4
[M+CH3COO]-	415.17623	195.7
[M+Na-2H]-	377.13705	190.4
[M]+	356.16183	190.2
[M]-	356.16293	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.16966

184.7

[M+Na]+

379.15160

195.1

[M-H]-

355.15510

192.2

[M+NH4]+

374.19620

198.8

[M+K]+

395.12554

194.1

[M+H-H2O]+

339.15964

176.7

[M+HCOO]-

401.16058

196.4

[M+CH3COO]-

415.17623

195.7

[M+Na-2H]-

377.13705

190.4

[M]+

356.16183

190.2

[M]-

356.16293

190.2

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

Chembl266091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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