PubChemLite - Neurolenin a (C20H28O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]/1C[C@@H]2[C@@H]([C@@H](C[C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)C(=C)C(=O)O2

InChI

InChI=1S/C20H28O6/c1-11(2)8-17(22)25-15-10-20(5,24)16(21)7-6-12(3)9-14-18(15)13(4)19(23)26-14/h6-7,11-12,14-15,18,24H,4,8-10H2,1-3,5H3/b7-6-/t12-,14+,15+,18-,20-/m0/s1

InChIKey

ZGBPQHPXBVYXCV-IJZJBVBSSA-N

Compound name

[(3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate

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]+	365.19588	179.8
[M+Na]+	387.17782	186.4
[M-H]-	363.18132	181.0
[M+NH4]+	382.22242	193.3
[M+K]+	403.15176	185.4
[M+H-H2O]+	347.18586	179.7
[M+HCOO]-	409.18680	192.6
[M+CH3COO]-	423.20245	212.3
[M+Na-2H]-	385.16327	175.8
[M]+	364.18805	179.2
[M]-	364.18915	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.19588

179.8

[M+Na]+

387.17782

186.4

[M-H]-

363.18132

181.0

[M+NH4]+

382.22242

193.3

[M+K]+

403.15176

185.4

[M+H-H2O]+

347.18586

179.7

[M+HCOO]-

409.18680

192.6

[M+CH3COO]-

423.20245

212.3

[M+Na-2H]-

385.16327

175.8

[M]+

364.18805

179.2

[M]-

364.18915

179.2

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

Neurolenin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe