CID 90486696

882865-85-2

Structural Information

Molecular Formula
C30H25ClN2O5
SMILES
CC(C)OC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Cl)C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C30H25ClN2O5/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
ZZFSABXPZVNMLH-UHFFFAOYSA-N
Compound name
dipropan-2-yl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.1452 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.15248 223.5
[M+Na]+ 551.13442 240.1
[M+NH4]+ 546.17902 229.4
[M+K]+ 567.10836 234.2
[M-H]- 527.13792 227.1
[M+Na-2H]- 549.11987 228.7
[M]+ 528.14465 227.3
[M]- 528.14575 227.3
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.