CID 3256515

646038-65-5

Structural Information

Molecular Formula
C30H25N3O7
SMILES
CC(C)OC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C30H25N3O7/c1-16(2)39-29(35)23-22-14-11-19-8-7-18-6-5-15-31-25(18)26(19)32(22)27(24(23)30(36)40-17(3)4)28(34)20-9-12-21(13-10-20)33(37)38/h5-17H,1-4H3
InChIKey
WNBBZLDBSWCWTM-UHFFFAOYSA-N
Compound name
dipropan-2-yl 11-(4-nitrobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.16925 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.17653 227.4
[M+Na]+ 562.15847 231.3
[M-H]- 538.16197 234.6
[M+NH4]+ 557.20307 232.0
[M+K]+ 578.13241 224.6
[M+H-H2O]+ 522.16651 220.6
[M+HCOO]- 584.16745 242.0
[M+CH3COO]- 598.18310 246.1
[M+Na-2H]- 560.14392 228.7
[M]+ 539.16870 233.8
[M]- 539.16980 233.8
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.