PubChemLite - Fmoc-pna-g(bhoc)-oh (C40H35N7O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=NC4=C(C(=O)N3)N=CN4CC(=O)N(CCNC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)CC(=O)O

InChI

InChI=1S/C40H35N7O8/c48-32(46(22-33(49)50)20-19-41-39(52)54-23-31-29-17-9-7-15-27(29)28-16-8-10-18-30(28)31)21-47-24-42-34-36(47)43-38(44-37(34)51)45-40(53)55-35(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-18,24,31,35H,19-23H2,(H,41,52)(H,49,50)(H2,43,44,45,51,53)

InChIKey

ZNHVLNAONKUINW-UHFFFAOYSA-N

Compound name

2-[[2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic 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]+	742.26198	242.3
[M+Na]+	764.24392	250.1
[M-H]-	740.24742	241.7
[M+NH4]+	759.28852	246.0
[M+K]+	780.21786	243.1
[M+H-H2O]+	724.25196	234.5
[M+HCOO]-	786.25290	247.3
[M+CH3COO]-	800.26855	250.7
[M+Na-2H]-	762.22937	251.9
[M]+	741.25415	278.9
[M]-	741.25525	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.26198

242.3

[M+Na]+

764.24392

250.1

[M-H]-

740.24742

241.7

[M+NH4]+

759.28852

246.0

[M+K]+

780.21786

243.1

[M+H-H2O]+

724.25196

234.5

[M+HCOO]-

786.25290

247.3

[M+CH3COO]-

800.26855

250.7

[M+Na-2H]-

762.22937

251.9

[M]+

741.25415

278.9

[M]-

741.25525

278.9

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

Fmoc-pna-g(bhoc)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe