CID 3054218

70962-29-7

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CC(C)(C)C(=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/c1-25(2,3)24(31)27-15-4-5-18-17(10-15)26-7-8-28-13-14-6-9-32-19-12-21(30)29(18)23(26)22(19)16(14)11-20(26)28/h4-6,10,16,19-20,22-23H,7-9,11-13H2,1-3H3,(H,27,31)/t16-,19-,20-,22-,23-,26?/m0/s1
InChIKey
XJURHTYCRMLASZ-ZRJSFJNKSA-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]-2,2-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.23654 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.24382 204.7
[M+Na]+ 456.22576 208.6
[M-H]- 432.22926 208.0
[M+NH4]+ 451.27036 221.1
[M+K]+ 472.19970 203.9
[M+H-H2O]+ 416.23380 197.3
[M+HCOO]- 478.23474 206.3
[M+CH3COO]- 492.25039 210.3
[M+Na-2H]- 454.21121 205.2
[M]+ 433.23599 202.4
[M]- 433.23709 202.4
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.