CID 12075735

404824-70-0

Structural Information

Molecular Formula
C30H26N2O5
SMILES
CC(C)OC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OC(C)C)C(=O)C4=CC=CC=C4)C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C30H26N2O5/c1-17(2)36-29(34)23-22-15-14-20-13-12-19-11-8-16-31-25(19)26(20)32(22)27(24(23)30(35)37-18(3)4)28(33)21-9-6-5-7-10-21/h5-18H,1-4H3
InChIKey
HPDWONAOBKIYQO-UHFFFAOYSA-N
Compound name
dipropan-2-yl 11-benzoylpyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.18417 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.19145 221.3
[M+Na]+ 517.17339 228.1
[M-H]- 493.17689 228.5
[M+NH4]+ 512.21799 229.2
[M+K]+ 533.14733 223.8
[M+H-H2O]+ 477.18143 210.4
[M+HCOO]- 539.18237 235.6
[M+CH3COO]- 553.19802 228.7
[M+Na-2H]- 515.15884 219.9
[M]+ 494.18362 229.4
[M]- 494.18472 229.4
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.