PubChemLite - Z-p-fluoro-phe-arg(no2) (C23H27FN6O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)[N+](=O)[O-])NC(=O)OCC2=CC=C(C=C2)F

InChI

InChI=1S/C23H27FN6O6/c24-17-10-8-16(9-11-17)14-36-23(33)29-19(13-15-5-2-1-3-6-15)20(31)28-18(21(32)30(34)35)7-4-12-27-22(25)26/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,28,31)(H,29,33)(H4,25,26,27)/t18-,19+/m0/s1

InChIKey

WUNIBRILUPWBFT-RBUKOAKNSA-N

Compound name

(4-fluorophenyl)methyl N-[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-nitro-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

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]+	503.20488	212.5
[M+Na]+	525.18682	209.0
[M-H]-	501.19032	216.1
[M+NH4]+	520.23142	215.2
[M+K]+	541.16076	204.5
[M+H-H2O]+	485.19486	204.6
[M+HCOO]-	547.19580	234.3
[M+CH3COO]-	561.21145	246.6
[M+Na-2H]-	523.17227	211.3
[M]+	502.19705	207.3
[M]-	502.19815	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20488

212.5

[M+Na]+

525.18682

209.0

[M-H]-

501.19032

216.1

[M+NH4]+

520.23142

215.2

[M+K]+

541.16076

204.5

[M+H-H2O]+

485.19486

204.6

[M+HCOO]-

547.19580

234.3

[M+CH3COO]-

561.21145

246.6

[M+Na-2H]-

523.17227

211.3

[M]+

502.19705

207.3

[M]-

502.19815

207.3

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

Z-p-fluoro-phe-arg(no2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe