CID 5274812

(1r,3r)-n-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-[(4-phenylphenyl)methylamino]cyclohexanecarboxamide

Structural Information

Molecular Formula
C33H36N4O2S
SMILES
C1CCC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)[C@@H]4CCC[C@H](C4)NCC5=CC=C(C=C5)C6=CC=CC=C6
InChI
InChI=1S/C33H36N4O2S/c38-31(25-9-4-5-10-25)37-33-36-29-18-17-28(20-30(29)40-33)35-32(39)26-11-6-12-27(19-26)34-21-22-13-15-24(16-14-22)23-7-2-1-3-8-23/h1-3,7-8,13-18,20,25-27,34H,4-6,9-12,19,21H2,(H,35,39)(H,36,37,38)/t26-,27-/m1/s1
InChIKey
MSWJDHFLZNZLJE-KAYWLYCHSA-N
Compound name
(1R,3R)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-[(4-phenylphenyl)methylamino]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.2559 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26318 224.4
[M+Na]+ 575.24512 224.6
[M-H]- 551.24862 237.9
[M+NH4]+ 570.28972 230.4
[M+K]+ 591.21906 217.7
[M+H-H2O]+ 535.25316 214.3
[M+HCOO]- 597.25410 237.8
[M+CH3COO]- 611.26975 229.5
[M+Na-2H]- 573.23057 220.5
[M]+ 552.25535 220.4
[M]- 552.25645 220.4
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.