PubChemLite - Ic202b (C23H44N6O8)

Structural Information

Molecular Formula

SMILES

C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC[N+](=O)[O-])O)O

InChI

InChI=1S/C23H44N6O8/c24-14-4-1-7-17-27(34)22(32)12-10-20(30)25-15-5-2-8-18-28(35)23(33)13-11-21(31)26-16-6-3-9-19-29(36)37/h34-35H,1-19,24H2,(H,25,30)(H,26,31)

InChIKey

BHNYEXHOBOECJW-UHFFFAOYSA-N

Compound name

N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-(5-nitropentylamino)-4-oxobutanoyl]amino]pentyl]butanediamide

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]+	533.32938	248.1
[M+Na]+	555.31132	260.2
[M-H]-	531.31482	259.0
[M+NH4]+	550.35592	255.1
[M+K]+	571.28526	254.0
[M+H-H2O]+	515.31936	238.6
[M+HCOO]-	577.32030	238.6
[M+CH3COO]-	591.33595	253.1
[M+Na-2H]-	553.29677	236.6
[M]+	532.32155	231.9
[M]-	532.32265	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.32938

248.1

[M+Na]+

555.31132

260.2

[M-H]-

531.31482

259.0

[M+NH4]+

550.35592

255.1

[M+K]+

571.28526

254.0

[M+H-H2O]+

515.31936

238.6

[M+HCOO]-

577.32030

238.6

[M+CH3COO]-

591.33595

253.1

[M+Na-2H]-

553.29677

236.6

[M]+

532.32155

231.9

[M]-

532.32265

231.9

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

Ic202b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe