CID 131769968

Id14326

Structural Information

Molecular Formula
C28H36N4O3S
SMILES
C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C6C5=O)C7O
InChI
InChI=1S/C28H36N4O3S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)36-29-26/h3-4,7-8,17-18,20-21,23-25,33H,1-2,5-6,9-16H2/t17-,18-,20?,21?,23?,24?,25?/m0/s1
InChIKey
VKVBDORNIIAKBR-UJKUZCFGSA-N
Compound name
4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-10-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.25082 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.25810 219.4
[M+Na]+ 531.24004 224.1
[M-H]- 507.24354 227.4
[M+NH4]+ 526.28464 231.2
[M+K]+ 547.21398 218.5
[M+H-H2O]+ 491.24808 213.8
[M+HCOO]- 553.24902 221.8
[M+CH3COO]- 567.26467 224.9
[M+Na-2H]- 529.22549 205.6
[M]+ 508.25027 217.7
[M]- 508.25137 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

No patent data available for this compound.