PubChemLite - Proversilin e (C26H31NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](CC(=O)O[C@@H]1C[C@]([C@@H]2CCC3=C([C@]2(C1)C)COC3=O)(C)C=O)C4=CC=CC=C4

InChI

InChI=1S/C26H31NO6/c1-16(29)27-21(17-7-5-4-6-8-17)11-23(30)33-18-12-25(2,15-28)22-10-9-19-20(14-32-24(19)31)26(22,3)13-18/h4-8,15,18,21-22H,9-14H2,1-3H3,(H,27,29)/t18-,21-,22+,25-,26-/m1/s1

InChIKey

FOXAXXSSZVCTNS-TWGVXTRVSA-N

Compound name

[(5aR,6S,8S,9aS)-6-formyl-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-8-yl] (3R)-3-acetamido-3-phenylpropanoate

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]+	454.22243	207.6
[M+Na]+	476.20437	210.8
[M-H]-	452.20787	214.7
[M+NH4]+	471.24897	221.6
[M+K]+	492.17831	208.9
[M+H-H2O]+	436.21241	200.5
[M+HCOO]-	498.21335	219.3
[M+CH3COO]-	512.22900	235.3
[M+Na-2H]-	474.18982	206.4
[M]+	453.21460	207.9
[M]-	453.21570	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.22243

207.6

[M+Na]+

476.20437

210.8

[M-H]-

452.20787

214.7

[M+NH4]+

471.24897

221.6

[M+K]+

492.17831

208.9

[M+H-H2O]+

436.21241

200.5

[M+HCOO]-

498.21335

219.3

[M+CH3COO]-

512.22900

235.3

[M+Na-2H]-

474.18982

206.4

[M]+

453.21460

207.9

[M]-

453.21570

207.9

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

Proversilin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe