PubChemLite - 101772-52-5 (C20H31N8O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)C[N+](C)(C)C

InChI

InChI=1S/C20H30N8O3/c1-26-11-14(9-15(26)19(30)23-7-6-17(21)22)25-20(31)16-8-13(10-27(16)2)24-18(29)12-28(3,4)5/h8-11H,6-7,12H2,1-5H3,(H5-,21,22,23,24,25,29,30,31)/p+1

InChIKey

CXFMXQJWQGUWAT-UHFFFAOYSA-O

Compound name

[2-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]-trimethylazanium

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]+	432.25920	198.8
[M+Na]+	454.24114	201.0
[M-H]-	430.24464	205.6
[M+NH4]+	449.28574	207.9
[M+K]+	470.21508	194.4
[M+H-H2O]+	414.24918	191.6
[M+HCOO]-	476.25012	223.5
[M+CH3COO]-	490.26577	239.1
[M+Na-2H]-	452.22659	201.1
[M]+	431.25137	198.0
[M]-	431.25247	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.25920

198.8

[M+Na]+

454.24114

201.0

[M-H]-

430.24464

205.6

[M+NH4]+

449.28574

207.9

[M+K]+

470.21508

194.4

[M+H-H2O]+

414.24918

191.6

[M+HCOO]-

476.25012

223.5

[M+CH3COO]-

490.26577

239.1

[M+Na-2H]-

452.22659

201.1

[M]+

431.25137

198.0

[M]-

431.25247

198.0

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

101772-52-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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