PubChemLite - 9h-fluoren-9-ylmethyl n-[5-amino-1-[[3-amino-1-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamate (C35H54N8O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCCCNCCCCNCCCN

InChI

InChI=1S/C35H54N8O5/c36-16-6-5-15-30(43-35(47)48-24-29-27-13-3-1-11-25(27)26-12-2-4-14-28(26)29)34(46)42-31(23-32(38)44)33(45)41-22-10-21-40-19-8-7-18-39-20-9-17-37/h1-4,11-14,29-31,39-40H,5-10,15-24,36-37H2,(H2,38,44)(H,41,45)(H,42,46)(H,43,47)

InChIKey

DLJPMXNBFFMLDS-UHFFFAOYSA-N

Compound name

9H-fluoren-9-ylmethyl N-[6-amino-1-[[4-amino-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-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]+	667.42898	254.5
[M+Na]+	689.41092	257.0
[M-H]-	665.41442	253.7
[M+NH4]+	684.45552	257.4
[M+K]+	705.38486	260.1
[M+H-H2O]+	649.41896	235.6
[M+HCOO]-	711.41990	258.3
[M+CH3COO]-	725.43555	295.3
[M+Na-2H]-	687.39637	286.2
[M]+	666.42115	288.9
[M]-	666.42225	288.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.42898

254.5

[M+Na]+

689.41092

257.0

[M-H]-

665.41442

253.7

[M+NH4]+

684.45552

257.4

[M+K]+

705.38486

260.1

[M+H-H2O]+

649.41896

235.6

[M+HCOO]-

711.41990

258.3

[M+CH3COO]-

725.43555

295.3

[M+Na-2H]-

687.39637

286.2

[M]+

666.42115

288.9

[M]-

666.42225

288.9

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

9h-fluoren-9-ylmethyl n-[5-amino-1-[[3-amino-1-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe