CID 509384

Schembl7485349

Structural Information

Molecular Formula
C25H39N5OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCC3CCCN3C)C(C)C
InChI
InChI=1S/C25H39N5OS/c1-15(2)18-13-20(16(3)4)22(21(14-18)17(5)6)23(31)27-25-29-28-24(32-25)26-11-10-19-9-8-12-30(19)7/h13-17,19H,8-12H2,1-7H3,(H,26,28)(H,27,29,31)
InChIKey
UTJFFGKYYINQMH-UHFFFAOYSA-N
Compound name
N-[5-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

457.28754 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.29482 215.2
[M+Na]+ 480.27676 218.2
[M-H]- 456.28026 221.4
[M+NH4]+ 475.32136 223.9
[M+K]+ 496.25070 213.6
[M+H-H2O]+ 440.28480 206.0
[M+HCOO]- 502.28574 225.7
[M+CH3COO]- 516.30139 242.1
[M+Na-2H]- 478.26221 204.8
[M]+ 457.28699 217.7
[M]- 457.28809 217.7
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