PubChemLite - Spla2 inhibitor (C31H37NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3

InChI

InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1

InChIKey

KWLUIYFCMHKLKY-NDEPHWFRSA-N

Compound name

(4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid

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]+	488.27953	226.5
[M+Na]+	510.26147	237.4
[M+NH4]+	505.30607	231.2
[M+K]+	526.23541	228.4
[M-H]-	486.26497	231.5
[M+Na-2H]-	508.24692	233.6
[M]+	487.27170	229.3
[M]-	487.27280	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.27953

226.5

[M+Na]+

510.26147

237.4

[M+NH4]+

505.30607

231.2

[M+K]+

526.23541

228.4

[M-H]-

486.26497

231.5

[M+Na-2H]-

508.24692

233.6

[M]+

487.27170

229.3

[M]-

487.27280

229.3

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

Spla2 inhibitor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe