PubChemLite - 75241-23-5 (C20H30N8O5)

Structural Information

Molecular Formula

SMILES

CNCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H30N8O5/c1-23-12-17(29)27-11-3-5-16(27)19(31)26-15(4-2-10-24-20(21)22)18(30)25-13-6-8-14(9-7-13)28(32)33/h6-9,15-16,23H,2-5,10-12H2,1H3,(H,25,30)(H,26,31)(H4,21,22,24)

InChIKey

JCWLDUJEFLRICN-UHFFFAOYSA-N

Compound name

N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide

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]+	463.24120	200.1
[M+Na]+	485.22314	196.1
[M-H]-	461.22664	204.4
[M+NH4]+	480.26774	205.0
[M+K]+	501.19708	192.0
[M+H-H2O]+	445.23118	193.5
[M+HCOO]-	507.23212	222.5
[M+CH3COO]-	521.24777	242.7
[M+Na-2H]-	483.20859	199.7
[M]+	462.23337	192.3
[M]-	462.23447	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.24120

200.1

[M+Na]+

485.22314

196.1

[M-H]-

461.22664

204.4

[M+NH4]+

480.26774

205.0

[M+K]+

501.19708

192.0

[M+H-H2O]+

445.23118

193.5

[M+HCOO]-

507.23212

222.5

[M+CH3COO]-

521.24777

242.7

[M+Na-2H]-

483.20859

199.7

[M]+

462.23337

192.3

[M]-

462.23447

192.3

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

75241-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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