PubChemLite - [2-[[5-[[5-[(3-amino-3-oxo-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-oxo-ethyl]-trimethyl-ammonium (C20H30N7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H29N7O4/c1-25-11-14(9-15(25)19(30)22-7-6-17(21)28)24-20(31)16-8-13(10-26(16)2)23-18(29)12-27(3,4)5/h8-11H,6-7,12H2,1-5H3,(H4-,21,22,23,24,28,29,30,31)/p+1

InChIKey

AZMWXTMUGPGTLB-UHFFFAOYSA-O

Compound name

[2-[[5-[[5-[(3-amino-3-oxopropyl)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]+	433.24321	199.3
[M+Na]+	455.22515	202.2
[M-H]-	431.22865	206.1
[M+NH4]+	450.26975	208.7
[M+K]+	471.19909	195.9
[M+H-H2O]+	415.23319	192.5
[M+HCOO]-	477.23413	223.2
[M+CH3COO]-	491.24978	235.9
[M+Na-2H]-	453.21060	201.1
[M]+	432.23538	200.6
[M]-	432.23648	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.24321

199.3

[M+Na]+

455.22515

202.2

[M-H]-

431.22865

206.1

[M+NH4]+

450.26975

208.7

[M+K]+

471.19909

195.9

[M+H-H2O]+

415.23319

192.5

[M+HCOO]-

477.23413

223.2

[M+CH3COO]-

491.24978

235.9

[M+Na-2H]-

453.21060

201.1

[M]+

432.23538

200.6

[M]-

432.23648

200.6

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

[2-[[5-[[5-[(3-amino-3-oxo-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-oxo-ethyl]-trimethyl-ammonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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