CID 9931891

Mre-269

Structural Information

Molecular Formula
C25H29N3O3
SMILES
CC(C)N(CCCCOCC(=O)O)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
InChIKey
OJQMKCBWYCWFPU-UHFFFAOYSA-N
Compound name
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

455
Patents

419.2209 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.22818 204.2
[M+Na]+ 442.21012 217.3
[M+NH4]+ 437.25472 209.5
[M+K]+ 458.18406 209.9
[M-H]- 418.21362 209.2
[M+Na-2H]- 440.19557 213.0
[M]+ 419.22035 207.4
[M]- 419.22145 207.4
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