PubChemLite - D-phenylalanine, 4-[(aminocarbonyl)amino]-n-[(9h-fluoren-9-ylmethoxy)carbonyl]- (C25H23N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=C(C=C4)NC(=O)N)C(=O)O

InChI

InChI=1S/C25H23N3O5/c26-24(31)27-16-11-9-15(10-12-16)13-22(23(29)30)28-25(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,28,32)(H,29,30)(H3,26,27,31)/t22-/m1/s1

InChIKey

HFPDOFBZCSQAEJ-JOCHJYFZSA-N

Compound name

(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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]+	446.17104	201.9
[M+Na]+	468.15298	204.1
[M-H]-	444.15648	207.9
[M+NH4]+	463.19758	211.7
[M+K]+	484.12692	200.8
[M+H-H2O]+	428.16102	193.1
[M+HCOO]-	490.16196	220.8
[M+CH3COO]-	504.17761	236.7
[M+Na-2H]-	466.13843	202.3
[M]+	445.16321	201.7
[M]-	445.16431	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.17104

201.9

[M+Na]+

468.15298

204.1

[M-H]-

444.15648

207.9

[M+NH4]+

463.19758

211.7

[M+K]+

484.12692

200.8

[M+H-H2O]+

428.16102

193.1

[M+HCOO]-

490.16196

220.8

[M+CH3COO]-

504.17761

236.7

[M+Na-2H]-

466.13843

202.3

[M]+

445.16321

201.7

[M]-

445.16431

201.7

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

D-phenylalanine, 4-[(aminocarbonyl)amino]-n-[(9h-fluoren-9-ylmethoxy)carbonyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe