CID 24808138

St 2825

Structural Information

Molecular Formula
C27H28Cl2N4O5S
SMILES
C1C[C@]2(C[C@@H]3N(C2=O)[C@H](CCS3)C(=O)N)N(C1)C(=O)CC4=CC=C(C=C4)NC(=O)COC5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C27H28Cl2N4O5S/c28-17-4-7-21(19(29)13-17)38-15-22(34)31-18-5-2-16(3-6-18)12-23(35)32-10-1-9-27(32)14-24-33(26(27)37)20(25(30)36)8-11-39-24/h2-7,13,20,24H,1,8-12,14-15H2,(H2,30,36)(H,31,34)/t20-,24-,27-/m1/s1
InChIKey
HBLHLJXFIPCEMW-ZJSFPPFMSA-N
Compound name
(4R,7R,8aR)-1'-[2-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]acetyl]-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

10
Patents

590.1157 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.12298 227.0
[M+Na]+ 613.10492 234.9
[M+NH4]+ 608.14952 233.0
[M+K]+ 629.07886 229.4
[M-H]- 589.10842 230.7
[M+Na-2H]- 611.09037 231.0
[M]+ 590.11515 229.7
[M]- 590.11625 229.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe