PubChemLite - Elephantoin (C19H20O7)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O

InChI

InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15-,19+/m0/s1

InChIKey

WIQOUTANBFOBPB-PLJDJVMKSA-N

Compound name

[(1R,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate

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]+	361.12818	173.0
[M+Na]+	383.11012	183.1
[M-H]-	359.11362	178.0
[M+NH4]+	378.15472	183.8
[M+K]+	399.08406	183.0
[M+H-H2O]+	343.11816	175.7
[M+HCOO]-	405.11910	182.5
[M+CH3COO]-	419.13475	215.8
[M+Na-2H]-	381.09557	173.5
[M]+	360.12035	179.7
[M]-	360.12145	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.12818

173.0

[M+Na]+

383.11012

183.1

[M-H]-

359.11362

178.0

[M+NH4]+

378.15472

183.8

[M+K]+

399.08406

183.0

[M+H-H2O]+

343.11816

175.7

[M+HCOO]-

405.11910

182.5

[M+CH3COO]-

419.13475

215.8

[M+Na-2H]-

381.09557

173.5

[M]+

360.12035

179.7

[M]-

360.12145

179.7

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

Elephantoin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe