PubChemLite - N-[(furan-2-yl)carbonyl]-(s)-leucyl-(r)-[1-amino-2(1h-indol-3-yl)ethyl]-phosphonic acid (C21H26N3O6P)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)P(=O)(O)O)NC(=O)C3=CC=CO3

InChI

InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1

InChIKey

WHPKSASOSKNDPY-PKOBYXMFSA-N

Compound name

[(1R)-1-[[(2S)-2-(furan-2-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic 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]+	448.16318	206.1
[M+Na]+	470.14512	206.3
[M-H]-	446.14862	208.1
[M+NH4]+	465.18972	213.5
[M+K]+	486.11906	206.0
[M+H-H2O]+	430.15316	196.6
[M+HCOO]-	492.15410	225.8
[M+CH3COO]-	506.16975	228.4
[M+Na-2H]-	468.13057	202.2
[M]+	447.15535	206.9
[M]-	447.15645	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.16318

206.1

[M+Na]+

470.14512

206.3

[M-H]-

446.14862

208.1

[M+NH4]+

465.18972

213.5

[M+K]+

486.11906

206.0

[M+H-H2O]+

430.15316

196.6

[M+HCOO]-

492.15410

225.8

[M+CH3COO]-

506.16975

228.4

[M+Na-2H]-

468.13057

202.2

[M]+

447.15535

206.9

[M]-

447.15645

206.9

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

N-[(furan-2-yl)carbonyl]-(s)-leucyl-(r)-[1-amino-2(1h-indol-3-yl)ethyl]-phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe