PubChemLite - 150622-27-8 (C23H27N5O6)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=CC(=N1)C2=CC=C(C=C2)C(=N)NC(=O)OC)C(=O)NC3CCC(CC3)C(=O)OC

InChI

InChI=1S/C23H27N5O6/c1-28-21(30)17(20(29)25-16-10-8-15(9-11-16)22(31)33-2)12-18(27-28)13-4-6-14(7-5-13)19(24)26-23(32)34-3/h4-7,12,15-16H,8-11H2,1-3H3,(H,25,29)(H2,24,26,32)

InChIKey

YCSRUXHQFAELLM-UHFFFAOYSA-N

Compound name

methyl 4-[[6-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate

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]+	470.20342	209.2
[M+Na]+	492.18536	211.2
[M-H]-	468.18886	215.8
[M+NH4]+	487.22996	212.7
[M+K]+	508.15930	209.3
[M+H-H2O]+	452.19340	197.6
[M+HCOO]-	514.19434	225.9
[M+CH3COO]-	528.20999	243.3
[M+Na-2H]-	490.17081	207.0
[M]+	469.19559	207.7
[M]-	469.19669	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.20342

209.2

[M+Na]+

492.18536

211.2

[M-H]-

468.18886

215.8

[M+NH4]+

487.22996

212.7

[M+K]+

508.15930

209.3

[M+H-H2O]+

452.19340

197.6

[M+HCOO]-

514.19434

225.9

[M+CH3COO]-

528.20999

243.3

[M+Na-2H]-

490.17081

207.0

[M]+

469.19559

207.7

[M]-

469.19669

207.7

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

150622-27-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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