PubChemLite - 140638-26-2 (C26H42N6O6)

Structural Information

Molecular Formula

SMILES

CCCCC(CC(=O)N[O-])C(=O)N1C(CCCN1)C(=O)NC(C2=CC=[N+]3N2C(CCC3)C(=O)O)C(C)CC

InChI

InChI=1S/C26H42N6O6/c1-4-6-9-18(16-22(33)29-38)25(35)31-20(10-7-13-27-31)24(34)28-23(17(3)5-2)19-12-15-30-14-8-11-21(26(36)37)32(19)30/h12,15,17-18,20-21,23,27H,4-11,13-14,16H2,1-3H3,(H3-,28,29,33,34,36,37,38)

InChIKey

FALJVYVMSWFILZ-UHFFFAOYSA-N

Compound name

3-[2-methyl-1-[[2-[2-[2-(oxidoamino)-2-oxoethyl]hexanoyl]diazinane-3-carbonyl]amino]butyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylic acid

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]+	535.32388	222.9
[M+Na]+	557.30582	217.2
[M-H]-	533.30932	219.0
[M+NH4]+	552.35042	221.3
[M+K]+	573.27976	210.1
[M+H-H2O]+	517.31386	217.9
[M+HCOO]-	579.31480	224.7
[M+CH3COO]-	593.33045	239.1
[M+Na-2H]-	555.29127	217.0
[M]+	534.31605	213.9
[M]-	534.31715	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.32388

222.9

[M+Na]+

557.30582

217.2

[M-H]-

533.30932

219.0

[M+NH4]+

552.35042

221.3

[M+K]+

573.27976

210.1

[M+H-H2O]+

517.31386

217.9

[M+HCOO]-

579.31480

224.7

[M+CH3COO]-

593.33045

239.1

[M+Na-2H]-

555.29127

217.0

[M]+

534.31605

213.9

[M]-

534.31715

213.9

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

140638-26-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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