4,5-dihydrotestolactone (C19H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CC[C@H]4[C@@]3(C=CC(=O)C4)C

InChI

InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15+,16+,18+,19+/m1/s1

InChIKey

CVGNVLKFFBPCIQ-UTQPNVHDSA-N

Compound name

(4aS,4bR,6aR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,6a,7,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione

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]+	303.195476	170.4
[M+Na]+	325.177418	175.6
[M-H]-	301.180924	175.3
[M+NH4]+	320.222023	190.7
[M+K]+	341.151358	172.4
[M+H-H2O]+	285.185460	162.5
[M+HCOO]-	347.186401	178.8
[M+CH3COO]-	361.202051	179.8
[M+Na-2H]-	323.162866	174.3
[M]+	302.18765142	163.9
[M]-	302.18874858	163.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.195476

170.4

[M+Na]+

325.177418

175.6

[M-H]-

301.180924

175.3

[M+NH4]+

320.222023

190.7

[M+K]+

341.151358

172.4

[M+H-H2O]+

285.185460

162.5

[M+HCOO]-

347.186401

178.8

[M+CH3COO]-

361.202051

179.8

[M+Na-2H]-

323.162866

174.3

[M]+

302.18765142

163.9

[M]-

302.18874858

163.9

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

4,5-dihydrotestolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe