PubChemLite - Neurolenin b (C22H30O8)

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)C)OC(=O)CC(C)C)C(=C)C(=O)O2

InChI

InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1

InChIKey

UVRIFAYGSSDVER-MBZNIOTRSA-N

Compound name

[(3aS,4S,5R,6S,8Z,10R,11aR)-5-acetyloxy-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]+	423.20134	189.6
[M+Na]+	445.18328	195.8
[M-H]-	421.18678	190.8
[M+NH4]+	440.22788	200.7
[M+K]+	461.15722	196.0
[M+H-H2O]+	405.19132	189.9
[M+HCOO]-	467.19226	201.3
[M+CH3COO]-	481.20791	223.9
[M+Na-2H]-	443.16873	184.1
[M]+	422.19351	191.8
[M]-	422.19461	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.20134

189.6

[M+Na]+

445.18328

195.8

[M-H]-

421.18678

190.8

[M+NH4]+

440.22788

200.7

[M+K]+

461.15722

196.0

[M+H-H2O]+

405.19132

189.9

[M+HCOO]-

467.19226

201.3

[M+CH3COO]-

481.20791

223.9

[M+Na-2H]-

443.16873

184.1

[M]+

422.19351

191.8

[M]-

422.19461

191.8

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

Neurolenin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe