PubChemLite - Maydispenoid b (C25H34O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2CC(=O)/C(=C/4\[C@H](C3)C(=CC4=O)C)/CO)C)C=C(C)C

InChI

InChI=1S/C25H34O4/c1-14(2)8-17-10-16(4)25(29-17)7-6-24(5)12-18-15(3)9-21(28)23(18)19(13-26)20(27)11-22(24)25/h8-9,16-18,22,26H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,22+,24+,25-/m0/s1

InChIKey

VSGIUTNUGKJBMM-QUMYQEGPSA-N

Compound name

(1'R,2S,3S,3'R,5R,7'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6',9'-dione

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]+	399.25298	213.6
[M+Na]+	421.23492	218.3
[M-H]-	397.23842	216.5
[M+NH4]+	416.27952	222.7
[M+K]+	437.20886	216.2
[M+H-H2O]+	381.24296	210.6
[M+HCOO]-	443.24390	217.7
[M+CH3COO]-	457.25955	239.7
[M+Na-2H]-	419.22037	204.9
[M]+	398.24515	212.5
[M]-	398.24625	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.25298

213.6

[M+Na]+

421.23492

218.3

[M-H]-

397.23842

216.5

[M+NH4]+

416.27952

222.7

[M+K]+

437.20886

216.2

[M+H-H2O]+

381.24296

210.6

[M+HCOO]-

443.24390

217.7

[M+CH3COO]-

457.25955

239.7

[M+Na-2H]-

419.22037

204.9

[M]+

398.24515

212.5

[M]-

398.24625

212.5

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

Maydispenoid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe