CID 510304

Schembl7484136

Structural Information

Molecular Formula
C29H48N4OS
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C29H48N4OS/c1-8-9-10-11-12-13-14-15-16-17-30-28-32-33-29(35-28)31-27(34)26-24(21(4)5)18-23(20(2)3)19-25(26)22(6)7/h18-22H,8-17H2,1-7H3,(H,30,32)(H,31,33,34)
InChIKey
KWOUFHGMTNBWBU-UHFFFAOYSA-N
Compound name
2,4,6-tri(propan-2-yl)-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

500.3549 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.36218 231.2
[M+Na]+ 523.34412 232.1
[M-H]- 499.34762 233.8
[M+NH4]+ 518.38872 237.6
[M+K]+ 539.31806 226.1
[M+H-H2O]+ 483.35216 220.9
[M+HCOO]- 545.35310 241.8
[M+CH3COO]- 559.36875 253.1
[M+Na-2H]- 521.32957 221.1
[M]+ 500.35435 238.0
[M]- 500.35545 238.0
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