PubChemLite - Proversilin c (C26H33NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](CC(=O)O[C@H]1C[C@]2([C@@H](CCC3=C2COC3=O)C(C1)(C)C)C)C4=CC=CC=C4

InChI

InChI=1S/C26H33NO5/c1-16(28)27-21(17-8-6-5-7-9-17)12-23(29)32-18-13-25(2,3)22-11-10-19-20(15-31-24(19)30)26(22,4)14-18/h5-9,18,21-22H,10-15H2,1-4H3,(H,27,28)/t18-,21-,22+,26-/m1/s1

InChIKey

HNINPXQNFOXVGW-TXDLGXNGSA-N

Compound name

[(5aS,8R,9aS)-6,6,9a-trimethyl-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]+	440.24315	206.6
[M+Na]+	462.22509	209.8
[M-H]-	438.22859	213.7
[M+NH4]+	457.26969	221.4
[M+K]+	478.19903	207.6
[M+H-H2O]+	422.23313	199.4
[M+HCOO]-	484.23407	218.0
[M+CH3COO]-	498.24972	233.7
[M+Na-2H]-	460.21054	204.8
[M]+	439.23532	206.1
[M]-	439.23642	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.24315

206.6

[M+Na]+

462.22509

209.8

[M-H]-

438.22859

213.7

[M+NH4]+

457.26969

221.4

[M+K]+

478.19903

207.6

[M+H-H2O]+

422.23313

199.4

[M+HCOO]-

484.23407

218.0

[M+CH3COO]-

498.24972

233.7

[M+Na-2H]-

460.21054

204.8

[M]+

439.23532

206.1

[M]-

439.23642

206.1

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

Proversilin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe