PubChemLite - Cordatolide-.beta.ome (C21H24O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](OC2=C([C@@H]1OC)C3=C(C(=CC(=O)O3)C)C4=C2C=CC(O4)(C)C)C

InChI

InChI=1S/C21H24O5/c1-10-9-14(22)25-20-15(10)19-13(7-8-21(4,5)26-19)18-16(20)17(23-6)11(2)12(3)24-18/h7-9,11-12,17H,1-6H3/t11-,12-,17-/m1/s1

InChIKey

NEHHJJDJNPBYJK-PSTGCABASA-N

Compound name

(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-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	184.0
[M+Na]+	379.15160	195.6
[M-H]-	355.15510	193.2
[M+NH4]+	374.19620	199.1
[M+K]+	395.12554	195.7
[M+H-H2O]+	339.15964	175.9
[M+HCOO]-	401.16058	197.2
[M+CH3COO]-	415.17623	196.0
[M+Na-2H]-	377.13705	189.5
[M]+	356.16183	191.6
[M]-	356.16293	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.16966

184.0

[M+Na]+

379.15160

195.6

[M-H]-

355.15510

193.2

[M+NH4]+

374.19620

199.1

[M+K]+

395.12554

195.7

[M+H-H2O]+

339.15964

175.9

[M+HCOO]-

401.16058

197.2

[M+CH3COO]-

415.17623

196.0

[M+Na-2H]-

377.13705

189.5

[M]+

356.16183

191.6

[M]-

356.16293

191.6

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

Cordatolide-.beta.ome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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