PubChemLite - Phebestin (C24H31N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H]([C@@H](CC2=CC=CC=C2)N)O

InChI

InChI=1S/C24H31N3O5/c1-15(2)20(22(29)26-19(24(31)32)14-17-11-7-4-8-12-17)27-23(30)21(28)18(25)13-16-9-5-3-6-10-16/h3-12,15,18-21,28H,13-14,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t18-,19+,20+,21+/m1/s1

InChIKey

GGMURINELPSPEF-ANULTFPQSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic 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]+	442.23366	208.3
[M+Na]+	464.21560	204.9
[M-H]-	440.21910	209.7
[M+NH4]+	459.26020	213.0
[M+K]+	480.18954	204.1
[M+H-H2O]+	424.22364	198.9
[M+HCOO]-	486.22458	222.3
[M+CH3COO]-	500.24023	236.5
[M+Na-2H]-	462.20105	201.5
[M]+	441.22583	203.9
[M]-	441.22693	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.23366

208.3

[M+Na]+

464.21560

204.9

[M-H]-

440.21910

209.7

[M+NH4]+

459.26020

213.0

[M+K]+

480.18954

204.1

[M+H-H2O]+

424.22364

198.9

[M+HCOO]-

486.22458

222.3

[M+CH3COO]-

500.24023

236.5

[M+Na-2H]-

462.20105

201.5

[M]+

441.22583

203.9

[M]-

441.22693

203.9

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

Phebestin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe