PubChemLite - Euphorneroid a (C21H30O4)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@H]1CC[C@]23CC(=C)[C@H](C[C@H]2[C@]1(C)CCC(=O)OC)[C@H](C3=O)O

InChI

InChI=1S/C21H30O4/c1-12(2)15-6-9-21-11-13(3)14(18(23)19(21)24)10-16(21)20(15,4)8-7-17(22)25-5/h14-16,18,23H,1,3,6-11H2,2,4-5H3/t14-,15+,16-,18+,20+,21-/m0/s1

InChIKey

SMDPBTRFNCCDTO-MJYUWXNESA-N

Compound name

methyl 3-[(1S,4R,5R,6S,8S,9R)-9-hydroxy-5-methyl-12-methylidene-10-oxo-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoate

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]+	347.22170	183.4
[M+Na]+	369.20364	186.4
[M-H]-	345.20714	179.9
[M+NH4]+	364.24824	204.4
[M+K]+	385.17758	182.1
[M+H-H2O]+	329.21168	178.1
[M+HCOO]-	391.21262	186.2
[M+CH3COO]-	405.22827	219.4
[M+Na-2H]-	367.18909	185.6
[M]+	346.21387	183.5
[M]-	346.21497	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.22170

183.4

[M+Na]+

369.20364

186.4

[M-H]-

345.20714

179.9

[M+NH4]+

364.24824

204.4

[M+K]+

385.17758

182.1

[M+H-H2O]+

329.21168

178.1

[M+HCOO]-

391.21262

186.2

[M+CH3COO]-

405.22827

219.4

[M+Na-2H]-

367.18909

185.6

[M]+

346.21387

183.5

[M]-

346.21497

183.5

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

Euphorneroid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe