CID 5274813

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

Structural Information

Molecular Formula
C31H34N4O2S
SMILES
C1CCC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)[C@@H]4CCC[C@H](C4)NCC5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)35-31-34-27-15-14-26(18-28(27)38-31)33-30(37)24-10-5-11-25(17-24)32-19-20-12-13-21-6-1-4-9-23(21)16-20/h1,4,6,9,12-16,18,22,24-25,32H,2-3,5,7-8,10-11,17,19H2,(H,33,37)(H,34,35,36)/t24-,25-/m1/s1
InChIKey
DJBPAGGSUSAEKT-JWQCQUIFSA-N
Compound name
(1R,3R)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

526.24023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.24751 216.5
[M+Na]+ 549.22945 217.6
[M-H]- 525.23295 227.9
[M+NH4]+ 544.27405 225.0
[M+K]+ 565.20339 211.0
[M+H-H2O]+ 509.23749 207.4
[M+HCOO]- 571.23843 229.1
[M+CH3COO]- 585.25408 222.2
[M+Na-2H]- 547.21490 214.4
[M]+ 526.23968 213.4
[M]- 526.24078 213.4
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.