Protomycinolide iv (C21H32O4)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O)C)C)C

InChI

InChI=1S/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11+/t14-,15-,16+,17-,19+,21+/m0/s1

InChIKey

OKKXFUWPZCKUST-BLBACJNTSA-N

Compound name

(3E,5S,6S,7S,9R,11E,13E,15S,16R)-16-ethyl-6-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-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]+	349.237346	181.8
[M+Na]+	371.219288	188.9
[M-H]-	347.222794	184.5
[M+NH4]+	366.263893	191.5
[M+K]+	387.193228	186.9
[M+H-H2O]+	331.227330	179.7
[M+HCOO]-	393.228271	196.9
[M+CH3COO]-	407.243921	207.9
[M+Na-2H]-	369.204736	178.0
[M]+	348.22952142	179.0
[M]-	348.23061858	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.237346

181.8

[M+Na]+

371.219288

188.9

[M-H]-

347.222794

184.5

[M+NH4]+

366.263893

191.5

[M+K]+

387.193228

186.9

[M+H-H2O]+

331.227330

179.7

[M+HCOO]-

393.228271

196.9

[M+CH3COO]-

407.243921

207.9

[M+Na-2H]-

369.204736

178.0

[M]+

348.22952142

179.0

[M]-

348.23061858

179.0

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

Protomycinolide iv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe