Ent-11s-hydroxy-15-oxokaur-16-en-19-oic acid methyl ester (C21H30O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)(C)C(=O)OC

InChI

InChI=1S/C21H30O4/c1-12-13-10-14(22)16-19(2)7-5-8-20(3,18(24)25-4)15(19)6-9-21(16,11-13)17(12)23/h13-16,22H,1,5-11H2,2-4H3/t13-,14+,15+,16+,19-,20-,21-/m1/s1

InChIKey

FUHHXQHMWOVSNL-IENALNPRSA-N

Compound name

methyl (1R,4S,5R,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-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]+	347.221696	183.1
[M+Na]+	369.203638	188.7
[M-H]-	345.207144	185.3
[M+NH4]+	364.248243	206.5
[M+K]+	385.177578	183.5
[M+H-H2O]+	329.211680	178.1
[M+HCOO]-	391.212621	190.1
[M+CH3COO]-	405.228271	213.2
[M+Na-2H]-	367.189086	182.9
[M]+	346.21387142	178.6
[M]-	346.21496858	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.221696

183.1

[M+Na]+

369.203638

188.7

[M-H]-

345.207144

185.3

[M+NH4]+

364.248243

206.5

[M+K]+

385.177578

183.5

[M+H-H2O]+

329.211680

178.1

[M+HCOO]-

391.212621

190.1

[M+CH3COO]-

405.228271

213.2

[M+Na-2H]-

367.189086

182.9

[M]+

346.21387142

178.6

[M]-

346.21496858

178.6

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

Ent-11s-hydroxy-15-oxokaur-16-en-19-oic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe