Lathyrol (C20H30O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)O

InChI

InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16+,17-,20+/m0/s1

InChIKey

SDBITTRHSROXCY-OKFBFAQVSA-N

Compound name

(1R,3E,5R,7S,11S,12R,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-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]+	335.221696	171.3
[M+Na]+	357.203638	181.6
[M-H]-	333.207144	172.0
[M+NH4]+	352.248243	185.0
[M+K]+	373.177578	177.1
[M+H-H2O]+	317.211680	174.0
[M+HCOO]-	379.212621	181.3
[M+CH3COO]-	393.228271	207.1
[M+Na-2H]-	355.189086	169.6
[M]+	334.21387142	170.8
[M]-	334.21496858	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

171.3

[M+Na]+

357.203638

181.6

[M-H]-

333.207144

172.0

[M+NH4]+

352.248243

185.0

[M+K]+

373.177578

177.1

[M+H-H2O]+

317.211680

174.0

[M+HCOO]-

379.212621

181.3

[M+CH3COO]-

393.228271

207.1

[M+Na-2H]-

355.189086

169.6

[M]+

334.21387142

170.8

[M]-

334.21496858

170.8

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

Lathyrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe