CID 3054216

70962-27-5

Structural Information

Molecular Formula
C25H29N3O3
SMILES
CC(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/C25H29N3O3/c1-13(2)24(30)26-15-3-4-18-17(9-15)25-6-7-27-12-14-5-8-31-19-11-21(29)28(18)23(25)22(19)16(14)10-20(25)27/h3-5,9,13,16,19-20,22-23H,6-8,10-12H2,1-2H3,(H,26,30)/t16-,19-,20-,22-,23-,25?/m0/s1
InChIKey
ACCZNCNBCURTLG-UOCVMDQESA-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-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.2209 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.22818 197.3
[M+Na]+ 442.21012 201.0
[M-H]- 418.21362 200.7
[M+NH4]+ 437.25472 214.0
[M+K]+ 458.18406 196.3
[M+H-H2O]+ 402.21816 189.5
[M+HCOO]- 464.21910 199.9
[M+CH3COO]- 478.23475 203.2
[M+Na-2H]- 440.19557 196.2
[M]+ 419.22035 194.7
[M]- 419.22145 194.7
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.