CID 3037999

Brn 0873605

Structural Information

Molecular Formula
C37H33N3O3
SMILES
CCC(C)N1C(=O)[C@@H]2[C@@H]\3C=C([C@H]([C@@H]2C1=O)/C3=C(\C4=CC=CC=C4)/C5=CC=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=N7)O
InChI
InChI=1S/C37H33N3O3/c1-3-23(2)40-35(41)32-26-22-27(37(43,25-16-8-5-9-17-25)29-19-11-13-21-39-29)33(34(32)36(40)42)31(26)30(24-14-6-4-7-15-24)28-18-10-12-20-38-28/h4-23,26,32-34,43H,3H2,1-2H3/b31-30+/t23?,26-,32-,33+,34-,37?/m1/s1
InChIKey
BZIMXRMZBRRIHY-MVQRVBEUSA-N
Compound name
(1S,2R,6S,7R,10E)-4-butan-2-yl-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2522 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25948 237.4
[M+Na]+ 590.24142 240.4
[M-H]- 566.24492 248.9
[M+NH4]+ 585.28602 242.8
[M+K]+ 606.21536 232.8
[M+H-H2O]+ 550.24946 227.1
[M+HCOO]- 612.25040 246.4
[M+CH3COO]- 626.26605 242.0
[M+Na-2H]- 588.22687 229.0
[M]+ 567.25165 236.1
[M]- 567.25275 236.1
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

No patent data available for this compound.