4alpha,5beta-5,20-epoxytax-11-ene-4,9-diol (C20H32O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C[C@@H]([C@@]3(CC[C@@H]4[C@]([C@H]3C[C@@H](C2(C)C)CC1)(CO4)O)C)O

InChI

InChI=1S/C20H32O3/c1-12-5-6-13-9-15-19(4,8-7-17-20(15,22)11-23-17)16(21)10-14(12)18(13,2)3/h13,15-17,21-22H,5-11H2,1-4H3/t13-,15-,16-,17+,19+,20+/m0/s1

InChIKey

KNEDASIARFSPRT-KDHDFKAYSA-N

Compound name

(1S,3S,4S,7R,10R,11S)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-4,11-diol

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]+	321.242416	184.9
[M+Na]+	343.224358	188.8
[M-H]-	319.227864	185.8
[M+NH4]+	338.268963	191.6
[M+K]+	359.198298	189.0
[M+H-H2O]+	303.232400	179.3
[M+HCOO]-	365.233341	186.8
[M+CH3COO]-	379.248991	187.0
[M+Na-2H]-	341.209806	182.7
[M]+	320.23459142	186.8
[M]-	320.23568858	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.242416

184.9

[M+Na]+

343.224358

188.8

[M-H]-

319.227864

185.8

[M+NH4]+

338.268963

191.6

[M+K]+

359.198298

189.0

[M+H-H2O]+

303.232400

179.3

[M+HCOO]-

365.233341

186.8

[M+CH3COO]-

379.248991

187.0

[M+Na-2H]-

341.209806

182.7

[M]+

320.23459142

186.8

[M]-

320.23568858

186.8

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

4alpha,5beta-5,20-epoxytax-11-ene-4,9-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe