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 244.3
[M+Na]+ 643.17782 246.5
[M-H]- 619.18132 254.1
[M+NH4]+ 638.22242 246.4
[M+K]+ 659.15176 235.4
[M+H-H2O]+ 603.18586 237.3
[M+HCOO]- 665.18680 256.3
[M+CH3COO]- 679.20245 257.7
[M+Na-2H]- 641.16327 240.4
[M]+ 620.18805 264.5
[M]- 620.18915 264.5
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.