CID 24212684

853317-64-3

Structural Information

Molecular Formula
C29H25N3O5
SMILES
CCOC(=O)C1=C2N(C3=C(N2C(=C1)C(=O)C4=CC(=CC=C4)[N+](=O)[O-])C=C(C(=C3)C)C)CC5=CC=CC=C5
InChI
InChI=1S/C29H25N3O5/c1-4-37-29(34)23-16-26(27(33)21-11-8-12-22(15-21)32(35)36)31-25-14-19(3)18(2)13-24(25)30(28(23)31)17-20-9-6-5-7-10-20/h5-16H,4,17H2,1-3H3
InChIKey
DKFYCFZZYXHPTR-UHFFFAOYSA-N
Compound name
ethyl 4-benzyl-6,7-dimethyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]benzimidazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.1794 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.18668 223.3
[M+Na]+ 518.16862 230.2
[M-H]- 494.17212 234.1
[M+NH4]+ 513.21322 231.6
[M+K]+ 534.14256 220.7
[M+H-H2O]+ 478.17666 217.2
[M+HCOO]- 540.17760 243.6
[M+CH3COO]- 554.19325 237.4
[M+Na-2H]- 516.15407 223.0
[M]+ 495.17885 229.5
[M]- 495.17995 229.5
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.