CID 3054217

70962-28-6

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CC(C)CC(=O)NC1=CC2=C(C=C1)N3[C@@H]4C25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6
InChI
InChI=1S/C26H31N3O3/c1-14(2)9-22(30)27-16-3-4-19-18(10-16)26-6-7-28-13-15-5-8-32-20-12-23(31)29(19)25(26)24(20)17(15)11-21(26)28/h3-5,10,14,17,20-21,24-25H,6-9,11-13H2,1-2H3,(H,27,30)/t17-,20-,21-,24-,25-,26?/m0/s1
InChIKey
WTNRMZPMHRTWKW-DZWUQCKQSA-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]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.23654 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.243816 201.5
[M+Na]+ 456.225758 204.8
[M-H]- 432.229264 204.7
[M+NH4]+ 451.270363 217.7
[M+K]+ 472.199698 199.9
[M+H-H2O]+ 416.233800 193.6
[M+HCOO]- 478.234741 203.7
[M+CH3COO]- 492.250391 207.0
[M+Na-2H]- 454.211206 199.9
[M]+ 433.23599142 199.1
[M]- 433.23708858 199.1
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.