CID 9873776

213380-27-9

Structural Information

Molecular Formula
C35H34ClNO5S
SMILES
CC(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H34ClNO5S/c1-34(42,33(40)41)29-8-3-2-6-24(29)12-16-31(43-22-35(17-18-35)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(36)20-30(25)37-28/h2-11,13-15,19-20,31,42H,12,16-18,21-22H2,1H3,(H,38,39)(H,40,41)/b14-9+/t31-,34?/m1/s1
InChIKey
FJSYYPGNUBZDIM-VZLZVWCJSA-N
Compound name
2-[2-[(3R)-3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.18463 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.19191 245.7
[M+Na]+ 638.17385 260.2
[M+NH4]+ 633.21845 252.4
[M+K]+ 654.14779 249.7
[M-H]- 614.17735 257.1
[M+Na-2H]- 636.15930 256.1
[M]+ 615.18408 253.1
[M]- 615.18518 253.1
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

No patent data available for this compound.