PubChemLite - Kyt-0353 (C23H19Cl2N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC3=CC(=CC(=C3O2)COC4=C(C=C(C=C4Cl)C[C@@H](C(=O)O)N)Cl)N

InChI

InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)/t18-/m0/s1

InChIKey

XNRZJPQTMQZBCE-SFHVURJKSA-N

Compound name

(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic 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]+	472.08254	210.4
[M+Na]+	494.06448	219.8
[M-H]-	470.06798	218.8
[M+NH4]+	489.10908	218.4
[M+K]+	510.03842	213.7
[M+H-H2O]+	454.07252	202.1
[M+HCOO]-	516.07346	221.1
[M+CH3COO]-	530.08911	219.0
[M+Na-2H]-	492.04993	209.1
[M]+	471.07471	217.4
[M]-	471.07581	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.08254

210.4

[M+Na]+

494.06448

219.8

[M-H]-

470.06798

218.8

[M+NH4]+

489.10908

218.4

[M+K]+

510.03842

213.7

[M+H-H2O]+

454.07252

202.1

[M+HCOO]-

516.07346

221.1

[M+CH3COO]-

530.08911

219.0

[M+Na-2H]-

492.04993

209.1

[M]+

471.07471

217.4

[M]-

471.07581

217.4

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

Kyt-0353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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