PubChemLite - 2573-48-0 (C21H25N9O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C21H25N9O5/c1-27-9-12(6-15(27)19(31)24-5-4-18(22)23)25-20(32)16-7-13(10-28(16)2)26-21(33)17-8-14(30(34)35)11-29(17)3/h6-11H,4-5H2,1-3H3,(H3,22,23)(H,24,31)(H,25,32)(H,26,33)

InChIKey

XYQGYGFXXBFQKC-UHFFFAOYSA-N

Compound name

N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-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]+	484.20516	207.1
[M+Na]+	506.18710	208.5
[M-H]-	482.19060	216.1
[M+NH4]+	501.23170	212.9
[M+K]+	522.16104	203.1
[M+H-H2O]+	466.19514	201.2
[M+HCOO]-	528.19608	232.4
[M+CH3COO]-	542.21173	243.5
[M+Na-2H]-	504.17255	207.0
[M]+	483.19733	205.8
[M]-	483.19843	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.20516

207.1

[M+Na]+

506.18710

208.5

[M-H]-

482.19060

216.1

[M+NH4]+

501.23170

212.9

[M+K]+

522.16104

203.1

[M+H-H2O]+

466.19514

201.2

[M+HCOO]-

528.19608

232.4

[M+CH3COO]-

542.21173

243.5

[M+Na-2H]-

504.17255

207.0

[M]+

483.19733

205.8

[M]-

483.19843

205.8

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

2573-48-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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