CID 165412126

Immh-010

Structural Information

Molecular Formula
C33H37BrN2O5
SMILES
CC1=C(C=C(C(C1)CN[C@@H](CO)C(=O)OC(C)C)OCC2=CN=CC=C2)OCC3=C(C(=CC=C3)C4=CC=CC=C4)Br
InChI
InChI=1S/C33H37BrN2O5/c1-22(2)41-33(38)29(19-37)36-18-27-15-23(3)30(16-31(27)39-20-24-9-8-14-35-17-24)40-21-26-12-7-13-28(32(26)34)25-10-5-4-6-11-25/h4-14,16-17,22,27,29,36-37H,15,18-21H2,1-3H3/t27?,29-/m0/s1
InChIKey
PIRPOEMFYJJNFA-ACEFPKFPSA-N
Compound name
propan-2-yl (2S)-2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

620.1886 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.19588 241.3
[M+Na]+ 643.17782 244.6
[M+NH4]+ 638.22242 242.3
[M+K]+ 659.15176 242.6
[M-H]- 619.18132 245.8
[M+Na-2H]- 641.16327 245.1
[M]+ 620.18805 241.9
[M]- 620.18915 241.9
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.