PubChemLite - [(2s)-2-amino-5-[[(z)-n'-nitrocarbamimidoyl]amino]pentyl] n-(4-aminobutyl)-n-[2-[[(1r)-5-amino-1-(carbamoyloxymethyl)pentyl]amino]-2-oxo-ethyl]carbamate (C20H42N10O7)

Structural Information

Molecular Formula

SMILES

C(CCN)C[C@H](COC(=O)N)NC(=O)CN(CCCCN)C(=O)OC[C@H](CCCN/C(=N\[N+](=O)[O-])/N)N

InChI

InChI=1S/C20H42N10O7/c21-8-2-1-7-16(14-36-19(25)32)27-17(31)12-29(11-4-3-9-22)20(33)37-13-15(23)6-5-10-26-18(24)28-30(34)35/h15-16H,1-14,21-23H2,(H2,25,32)(H,27,31)(H3,24,26,28)/t15-,16+/m0/s1

InChIKey

DHNLLBBYYSJIMO-JKSUJKDBSA-N

Compound name

[(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentyl] N-(4-aminobutyl)-N-[2-[[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]amino]-2-oxoethyl]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]+	535.33108	236.1
[M+Na]+	557.31302	253.9
[M-H]-	533.31652	254.7
[M+NH4]+	552.35762	240.4
[M+K]+	573.28696	242.7
[M+H-H2O]+	517.32106	224.6
[M+HCOO]-	579.32200	219.7
[M+CH3COO]-	593.33765	265.0
[M+Na-2H]-	555.29847	271.5
[M]+	534.32325	210.6
[M]-	534.32435	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.33108

236.1

[M+Na]+

557.31302

253.9

[M-H]-

533.31652

254.7

[M+NH4]+

552.35762

240.4

[M+K]+

573.28696

242.7

[M+H-H2O]+

517.32106

224.6

[M+HCOO]-

579.32200

219.7

[M+CH3COO]-

593.33765

265.0

[M+Na-2H]-

555.29847

271.5

[M]+

534.32325

210.6

[M]-

534.32435

210.6

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

[(2s)-2-amino-5-[[(z)-n'-nitrocarbamimidoyl]amino]pentyl] n-(4-aminobutyl)-n-[2-[[(1r)-5-amino-1-(carbamoyloxymethyl)pentyl]amino]-2-oxo-ethyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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