CID 132183436

Phenylate derivative 2

Structural Information

Molecular Formula
C31H31BrClNO7
SMILES
C1CC1COC2=CC(=C(C=C2CN3C[C@H](C[C@H]3C(=O)O)O)Cl)OCC4=C(C(=CC=C4)C5=CC6=C(C=C5)OCCO6)Br
InChI
InChI=1S/C31H31BrClNO7/c32-30-20(2-1-3-23(30)19-6-7-26-29(11-19)39-9-8-38-26)17-41-28-13-27(40-16-18-4-5-18)21(10-24(28)33)14-34-15-22(35)12-25(34)31(36)37/h1-3,6-7,10-11,13,18,22,25,35H,4-5,8-9,12,14-17H2,(H,36,37)/t22-,25-/m0/s1
InChIKey
JLLTUBDWNGWHPK-DHLKQENFSA-N
Compound name
(2S,4S)-1-[[4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

643.0972 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.10448 236.3
[M+Na]+ 666.08642 242.6
[M+NH4]+ 661.13102 239.3
[M+K]+ 682.06036 243.3
[M-H]- 642.08992 249.1
[M+Na-2H]- 664.07187 239.4
[M]+ 643.09665 241.1
[M]- 643.09775 241.1
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

patents stripe