CID 3041791

58523-43-6

Structural Information

Molecular Formula
C28H27N3O3
SMILES
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2C61C7=C5C=CC(=C7)NC(=O)C8=CC=CC=C8
InChI
InChI=1S/C28H27N3O3/c32-24-14-22-25-19-13-23-28(9-10-30(23)15-17(19)8-11-34-22)20-12-18(6-7-21(20)31(24)26(25)28)29-27(33)16-4-2-1-3-5-16/h1-8,12,19,22-23,25-26H,9-11,13-15H2,(H,29,33)/t19-,22-,23-,25-,26-,28?/m0/s1
InChIKey
SCMHQQGQJOSHDU-SXDAMIFSSA-N
Compound name
N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.20523 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.21251 200.6
[M+Na]+ 476.19445 204.8
[M-H]- 452.19795 207.1
[M+NH4]+ 471.23905 215.6
[M+K]+ 492.16839 199.0
[M+H-H2O]+ 436.20249 191.0
[M+HCOO]- 498.20343 204.6
[M+CH3COO]- 512.21908 206.5
[M+Na-2H]- 474.17990 200.5
[M]+ 453.20468 197.2
[M]- 453.20578 197.2
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.