CID 78767

5084-12-8

Structural Information

Molecular Formula
C38H45N5O3S
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)SC4=NN=NN4C5=CC=CC=C5)O)C(C)(C)CC
InChI
InChI=1S/C38H45N5O3S/c1-7-37(3,4)26-20-21-32(31(24-26)38(5,6)8-2)46-23-15-14-22-39-35(45)30-25-33(28-18-12-13-19-29(28)34(30)44)47-36-40-41-42-43(36)27-16-10-9-11-17-27/h9-13,16-21,24-25,44H,7-8,14-15,22-23H2,1-6H3,(H,39,45)
InChIKey
CFRUNFQXALDGBM-UHFFFAOYSA-N
Compound name
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

651.32434 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.33162 264.0
[M+Na]+ 674.31356 277.8
[M+NH4]+ 669.35816 267.4
[M+K]+ 690.28750 269.4
[M-H]- 650.31706 269.6
[M+Na-2H]- 672.29901 272.1
[M]+ 651.32379 268.3
[M]- 651.32489 268.3
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

patents stripe