PubChemLite - Ce-224535 (C22H29ClN4O6)

Structural Information

Molecular Formula

SMILES

COC[C@@H](CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2)Cl)C(=O)NCC3(CCCCCC3)O)O

InChI

InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1

InChIKey

FUCKCIVGBCBZNP-MRXNPFEDSA-N

Compound name

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

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]+	481.18483	207.8
[M+Na]+	503.16677	212.5
[M-H]-	479.17027	211.8
[M+NH4]+	498.21137	212.0
[M+K]+	519.14071	213.6
[M+H-H2O]+	463.17481	196.1
[M+HCOO]-	525.17575	215.9
[M+CH3COO]-	539.19140	231.3
[M+Na-2H]-	501.15222	206.9
[M]+	480.17700	206.6
[M]-	480.17810	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.18483

207.8

[M+Na]+

503.16677

212.5

[M-H]-

479.17027

211.8

[M+NH4]+

498.21137

212.0

[M+K]+

519.14071

213.6

[M+H-H2O]+

463.17481

196.1

[M+HCOO]-

525.17575

215.9

[M+CH3COO]-

539.19140

231.3

[M+Na-2H]-

501.15222

206.9

[M]+

480.17700

206.6

[M]-

480.17810

206.6

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

Ce-224535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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