CID 22948487

Schembl13591815

Structural Information

Molecular Formula
C40H56N6O7S2
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)NC1=C(C=CC(=C1)CSC2=NN=NN2CC(=O)OCCC)OC3=CC(=C(C4=CC=CC=C43)O)C(=O)N
InChI
InChI=1S/C40H56N6O7S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-55(50,51)43-34-26-30(29-54-40-42-44-45-46(40)28-37(47)52-24-4-2)22-23-35(34)53-36-27-33(39(41)49)38(48)32-21-18-17-20-31(32)36/h17-18,20-23,26-27,43,48H,3-16,19,24-25,28-29H2,1-2H3,(H2,41,49)
InChIKey
PWDHNHLOOAHDRW-UHFFFAOYSA-N
Compound name
propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-(hexadecylsulfonylamino)phenyl]methylsulfanyl]tetrazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

796.3652 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.37248 281.1
[M+Na]+ 819.35442 279.6
[M-H]- 795.35792 282.2
[M+NH4]+ 814.39902 271.9
[M+K]+ 835.32836 271.9
[M+H-H2O]+ 779.36246 269.7
[M+HCOO]- 841.36340 283.1
[M+CH3COO]- 855.37905 292.9
[M+Na-2H]- 817.33987 278.4
[M]+ 796.36465 294.1
[M]- 796.36575 294.1
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

No patent data available for this compound.