PubChemLite - Saliphenylhalamide (C28H29NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C/C=C/CC2=C(C(=CC=C2)O)C(=O)O[C@H](C[C@H]1O)C/C=C/NC(=O)C#CC3=CC=CC=C3

InChI

InChI=1S/C28H29NO5/c1-20-9-5-6-12-22-13-7-15-24(30)27(22)28(33)34-23(19-25(20)31)14-8-18-29-26(32)17-16-21-10-3-2-4-11-21/h2-8,10-11,13,15,18,20,23,25,30-31H,9,12,14,19H2,1H3,(H,29,32)/b6-5+,18-8+/t20-,23-,25+/m0/s1

InChIKey

FTBLSENPBXIDKK-ZZHCZQHNSA-N

Compound name

N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide

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]+	460.21184	217.6
[M+Na]+	482.19378	224.3
[M-H]-	458.19728	217.5
[M+NH4]+	477.23838	220.3
[M+K]+	498.16772	216.0
[M+H-H2O]+	442.20182	206.1
[M+HCOO]-	504.20276	225.2
[M+CH3COO]-	518.21841	229.3
[M+Na-2H]-	480.17923	213.4
[M]+	459.20401	206.7
[M]-	459.20511	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.21184

217.6

[M+Na]+

482.19378

224.3

[M-H]-

458.19728

217.5

[M+NH4]+

477.23838

220.3

[M+K]+

498.16772

216.0

[M+H-H2O]+

442.20182

206.1

[M+HCOO]-

504.20276

225.2

[M+CH3COO]-

518.21841

229.3

[M+Na-2H]-

480.17923

213.4

[M]+

459.20401

206.7

[M]-

459.20511

206.7

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

Saliphenylhalamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe