CID 3076866

132634-45-8

Structural Information

Molecular Formula
C22H26ClN3O4
SMILES
C[C@H]([C@@H](C1=CC2=C(C=C1Cl)N(C(=O)O2)C)O)N3CCN(CC3)C4=CC=CC=C4OC
InChI
InChI=1S/C22H26ClN3O4/c1-14(21(27)15-12-20-18(13-16(15)23)24(2)22(28)30-20)25-8-10-26(11-9-25)17-6-4-5-7-19(17)29-3/h4-7,12-14,21,27H,8-11H2,1-3H3/t14-,21+/m1/s1
InChIKey
XZCLQIAOXQXJGJ-SZNDQCEHSA-N
Compound name
5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1612 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.16848 202.3
[M+Na]+ 454.15042 210.6
[M-H]- 430.15392 208.7
[M+NH4]+ 449.19502 209.5
[M+K]+ 470.12436 205.7
[M+H-H2O]+ 414.15846 192.1
[M+HCOO]- 476.15940 210.5
[M+CH3COO]- 490.17505 210.6
[M+Na-2H]- 452.13587 199.6
[M]+ 431.16065 206.8
[M]- 431.16175 206.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.