PubChemLite - 1034301-08-0 (C22H18Cl2N4O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H18Cl2N4O6/c23-14-5-1-12(2-6-14)19(29)32-10-17-16(34-20(30)13-3-7-15(24)8-4-13)9-18(33-17)28-11-26-21(25)27-22(28)31/h1-8,11,16-18H,9-10H2,(H2,25,27,31)/t16-,17+,18+/m0/s1

InChIKey

TWEZWUPSUOJPMB-RCCFBDPRSA-N

Compound name

[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

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]+	505.06761	211.7
[M+Na]+	527.04955	219.6
[M-H]-	503.05305	220.9
[M+NH4]+	522.09415	214.9
[M+K]+	543.02349	215.3
[M+H-H2O]+	487.05759	200.4
[M+HCOO]-	549.05853	219.1
[M+CH3COO]-	563.07418	237.1
[M+Na-2H]-	525.03500	208.6
[M]+	504.05978	217.8
[M]-	504.06088	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.06761

211.7

[M+Na]+

527.04955

219.6

[M-H]-

503.05305

220.9

[M+NH4]+

522.09415

214.9

[M+K]+

543.02349

215.3

[M+H-H2O]+

487.05759

200.4

[M+HCOO]-

549.05853

219.1

[M+CH3COO]-

563.07418

237.1

[M+Na-2H]-

525.03500

208.6

[M]+

504.05978

217.8

[M]-

504.06088

217.8

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

1034301-08-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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