CID 6453925

6016-51-9

Structural Information

Molecular Formula
C43H57N7O4S
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC=C(C=C2)N3C(=O)C(C(=N3)OCC)SC4=NN=NN4C5=CC=CC=C5
InChI
InChI=1S/C43H57N7O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-23-33-24-22-27-37(32-33)54-38(5-2)40(51)44-34-28-30-36(31-29-34)49-42(52)39(41(46-49)53-6-3)55-43-45-47-48-50(43)35-25-20-18-21-26-35/h18,20-22,24-32,38-39H,4-17,19,23H2,1-3H3,(H,44,51)
InChIKey
ILXQPFMXUKLMHN-UHFFFAOYSA-N
Compound name
N-[4-[3-ethoxy-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-4H-pyrazol-1-yl]phenyl]-2-(3-pentadecylphenoxy)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.41925 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.42653 285.6
[M+Na]+ 790.40847 295.8
[M+NH4]+ 785.45307 286.0
[M+K]+ 806.38241 289.0
[M-H]- 766.41197 290.7
[M+Na-2H]- 788.39392 291.1
[M]+ 767.41870 288.6
[M]- 767.41980 288.6
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.