CID 14177902

72143-89-6

Structural Information

Molecular Formula
C49H57N7O7S
SMILES
CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=C(C=C(C=C4)[N+](=O)[O-])CN(C(C)C)C(=O)SC5=NN=NN5C6=CC=CC=C6)O
InChI
InChI=1S/C49H57N7O7S/c1-4-5-6-7-8-9-10-11-12-13-14-22-31-62-44-28-21-20-27-42(44)50-47(58)41-33-45(39-25-18-19-26-40(39)46(41)57)63-43-30-29-38(56(60)61)32-36(43)34-54(35(2)3)49(59)64-48-51-52-53-55(48)37-23-16-15-17-24-37/h15-21,23-30,32-33,35,57H,4-14,22,31,34H2,1-3H3,(H,50,58)
InChIKey
FXYKPWLYTVDZAK-UHFFFAOYSA-N
Compound name
S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

887.404 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.41128 298.3
[M+Na]+ 910.39322 290.9
[M-H]- 886.39672 306.8
[M+NH4]+ 905.43782 283.0
[M+K]+ 926.36716 281.9
[M+H-H2O]+ 870.40126 285.9
[M+HCOO]- 932.40220 304.8
[M+CH3COO]- 946.41785 305.6
[M+Na-2H]- 908.37867 297.1
[M]+ 887.40345 305.1
[M]- 887.40455 305.1
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