PubChemLite - Neurolenin c (C20H28O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1

InChIKey

PBRMNFXOHFGVPZ-HVACLVPVSA-N

Compound name

[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-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]+	381.19078	182.3
[M+Na]+	403.17272	189.0
[M-H]-	379.17622	182.4
[M+NH4]+	398.21732	194.5
[M+K]+	419.14666	188.1
[M+H-H2O]+	363.18076	182.7
[M+HCOO]-	425.18170	193.6
[M+CH3COO]-	439.19735	213.9
[M+Na-2H]-	401.15817	177.7
[M]+	380.18295	181.8
[M]-	380.18405	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.19078

182.3

[M+Na]+

403.17272

189.0

[M-H]-

379.17622

182.4

[M+NH4]+

398.21732

194.5

[M+K]+

419.14666

188.1

[M+H-H2O]+

363.18076

182.7

[M+HCOO]-

425.18170

193.6

[M+CH3COO]-

439.19735

213.9

[M+Na-2H]-

401.15817

177.7

[M]+

380.18295

181.8

[M]-

380.18405

181.8

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

Neurolenin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe