CID 448025

{4-[(2s,4e)-2-(1,3-benzothiazol-2-yl)-2-(1h-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-enyl]phenyl}(difluoro)methylphosphonic acid

Structural Information

Molecular Formula
C31H25F2N4O3PS
SMILES
C1=CC=C(C=C1)/C=C/C[C@@](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)(C3=NC4=CC=CC=C4S3)N5C6=CC=CC=C6N=N5
InChI
InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1
InChIKey
GBLDYRVJENYQNH-AGLOJYHOSA-N
Compound name
[[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.1353 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.14258 239.3
[M+Na]+ 625.12452 246.0
[M-H]- 601.12802 243.9
[M+NH4]+ 620.16912 240.7
[M+K]+ 641.09846 238.1
[M+H-H2O]+ 585.13256 225.5
[M+HCOO]- 647.13350 249.9
[M+CH3COO]- 661.14915 243.4
[M+Na-2H]- 623.10997 239.3
[M]+ 602.13475 240.9
[M]- 602.13585 240.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.