Ent-8-beta,14-beta,epoxyabieta-3-alpha-hydroxy-13(15)-en-16,12-olide (C20H28O4)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@@H](C[C@H]3[C@@]4(CC[C@H](C([C@H]4CC[C@@]35[C@@H]2O5)(C)C)O)C)OC1=O

InChI

InChI=1S/C20H28O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h11-14,16,21H,5-9H2,1-4H3/t11-,12-,13+,14-,16-,19-,20+/m1/s1

InChIKey

DJGVYBLDVQPNGE-JVHZRWKOSA-N

Compound name

(1S,3R,8R,10S,11R,14R,16S)-14-hydroxy-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-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	176.5
[M+Na]+	355.187978	186.4
[M-H]-	331.191484	183.8
[M+NH4]+	350.232583	193.7
[M+K]+	371.161918	184.8
[M+H-H2O]+	315.196020	171.9
[M+HCOO]-	377.196961	182.3
[M+CH3COO]-	391.212611	186.6
[M+Na-2H]-	353.173426	179.9
[M]+	332.19821142	179.3
[M]-	332.19930858	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.206036

176.5

[M+Na]+

355.187978

186.4

[M-H]-

331.191484

183.8

[M+NH4]+

350.232583

193.7

[M+K]+

371.161918

184.8

[M+H-H2O]+

315.196020

171.9

[M+HCOO]-

377.196961

182.3

[M+CH3COO]-

391.212611

186.6

[M+Na-2H]-

353.173426

179.9

[M]+

332.19821142

179.3

[M]-

332.19930858

179.3

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

Ent-8-beta,14-beta,epoxyabieta-3-alpha-hydroxy-13(15)-en-16,12-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe