Tylactone (C23H38O5)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)C)O)CC)C)/C)C

InChI

InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1

InChIKey

YJSXTLYNFBFHAT-HJOMEYPASA-N

Compound name

(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4,6-dihydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-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]+	395.279176	195.2
[M+Na]+	417.261118	201.6
[M-H]-	393.264624	196.5
[M+NH4]+	412.305723	202.7
[M+K]+	433.235058	199.3
[M+H-H2O]+	377.269160	193.5
[M+HCOO]-	439.270101	206.7
[M+CH3COO]-	453.285751	217.1
[M+Na-2H]-	415.246566	187.9
[M]+	394.27135142	192.1
[M]-	394.27244858	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.279176

195.2

[M+Na]+

417.261118

201.6

[M-H]-

393.264624

196.5

[M+NH4]+

412.305723

202.7

[M+K]+

433.235058

199.3

[M+H-H2O]+

377.269160

193.5

[M+HCOO]-

439.270101

206.7

[M+CH3COO]-

453.285751

217.1

[M+Na-2H]-

415.246566

187.9

[M]+

394.27135142

192.1

[M]-

394.27244858

192.1

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

Tylactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe