PubChemLite - Proversilin d (C26H33NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](CC(=O)OC[C@]1(CCC[C@]2([C@H]1CCC3=C2COC3=O)C)C)C4=CC=CC=C4

InChI

InChI=1S/C26H33NO5/c1-17(28)27-21(18-8-5-4-6-9-18)14-23(29)32-16-25(2)12-7-13-26(3)20-15-31-24(30)19(20)10-11-22(25)26/h4-6,8-9,21-22H,7,10-16H2,1-3H3,(H,27,28)/t21-,22+,25-,26-/m1/s1

InChIKey

DJUJOUYGEUPZCT-USXZWKKNSA-N

Compound name

[(5aR,6S,9aS)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-6-yl]methyl (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]+	440.24315	207.2
[M+Na]+	462.22509	209.5
[M-H]-	438.22859	214.0
[M+NH4]+	457.26969	221.7
[M+K]+	478.19903	207.3
[M+H-H2O]+	422.23313	199.7
[M+HCOO]-	484.23407	218.6
[M+CH3COO]-	498.24972	232.3
[M+Na-2H]-	460.21054	206.0
[M]+	439.23532	206.3
[M]-	439.23642	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.24315

207.2

[M+Na]+

462.22509

209.5

[M-H]-

438.22859

214.0

[M+NH4]+

457.26969

221.7

[M+K]+

478.19903

207.3

[M+H-H2O]+

422.23313

199.7

[M+HCOO]-

484.23407

218.6

[M+CH3COO]-

498.24972

232.3

[M+Na-2H]-

460.21054

206.0

[M]+

439.23532

206.3

[M]-

439.23642

206.3

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

Proversilin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe