Mls001143514 (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O

InChI

InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16?,17-,19+,20+/m1/s1

InChIKey

XMJAJFVLHDIEHF-XKZZETQMSA-N

Compound name

4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-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]+	333.206036	179.2
[M+Na]+	355.187978	185.0
[M-H]-	331.191484	183.8
[M+NH4]+	350.232583	197.4
[M+K]+	371.161918	180.4
[M+H-H2O]+	315.196020	174.6
[M+HCOO]-	377.196961	190.6
[M+CH3COO]-	391.212611	205.7
[M+Na-2H]-	353.173426	178.3
[M]+	332.19821142	174.7
[M]-	332.19930858	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.206036

179.2

[M+Na]+

355.187978

185.0

[M-H]-

331.191484

183.8

[M+NH4]+

350.232583

197.4

[M+K]+

371.161918

180.4

[M+H-H2O]+

315.196020

174.6

[M+HCOO]-

377.196961

190.6

[M+CH3COO]-

391.212611

205.7

[M+Na-2H]-

353.173426

178.3

[M]+

332.19821142

174.7

[M]-

332.19930858

174.7

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

Mls001143514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe