CID 3797431

780814-46-2

Structural Information

Molecular Formula
C30H25BrN2O5
SMILES
CC(C)OC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Br)C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C30H25BrN2O5/c1-16(2)37-29(35)23-22-14-11-19-8-7-18-6-5-15-32-25(18)26(19)33(22)27(24(23)30(36)38-17(3)4)28(34)20-9-12-21(31)13-10-20/h5-17H,1-4H3
InChIKey
GVRWUKSJILRZPD-UHFFFAOYSA-N
Compound name
dipropan-2-yl 11-(4-bromobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.09467 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.10195 222.0
[M+Na]+ 595.08389 227.4
[M+NH4]+ 590.12849 224.0
[M+K]+ 611.05783 228.2
[M-H]- 571.08739 223.5
[M+Na-2H]- 593.06934 223.4
[M]+ 572.09412 222.1
[M]- 572.09522 222.1
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.