Jasmolin i (C21H30O3)

Structural Information

Molecular Formula

SMILES

CC/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C

InChI

InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1

InChIKey

NZKIRHFOLVYKFT-VUMXUWRFSA-N

Compound name

cis-[(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

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]+	331.226756	175.2
[M+Na]+	353.208698	184.2
[M-H]-	329.212204	182.7
[M+NH4]+	348.253303	189.2
[M+K]+	369.182638	179.1
[M+H-H2O]+	313.216740	171.0
[M+HCOO]-	375.217681	194.2
[M+CH3COO]-	389.233331	215.9
[M+Na-2H]-	351.194146	171.1
[M]+	330.21893142	182.4
[M]-	330.22002858	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.226756

175.2

[M+Na]+

353.208698

184.2

[M-H]-

329.212204

182.7

[M+NH4]+

348.253303

189.2

[M+K]+

369.182638

179.1

[M+H-H2O]+

313.216740

171.0

[M+HCOO]-

375.217681

194.2

[M+CH3COO]-

389.233331

215.9

[M+Na-2H]-

351.194146

171.1

[M]+

330.21893142

182.4

[M]-

330.22002858

182.4

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

Jasmolin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe