CID 3054214

70962-25-3

Structural Information

Molecular Formula
C25H29N3O3
SMILES
CCCC(=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/c1-2-3-21(29)26-15-4-5-18-17(10-15)25-7-8-27-13-14-6-9-31-19-12-22(30)28(18)24(25)23(19)16(14)11-20(25)27/h4-6,10,16,19-20,23-24H,2-3,7-9,11-13H2,1H3,(H,26,29)/t16-,19-,20-,23-,24-,25?/m0/s1
InChIKey
NREVRYAYVGOAGD-AMOTYMMASA-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]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.2209 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.22818 197.0
[M+Na]+ 442.21012 201.1
[M-H]- 418.21362 200.4
[M+NH4]+ 437.25472 213.8
[M+K]+ 458.18406 195.7
[M+H-H2O]+ 402.21816 188.8
[M+HCOO]- 464.21910 200.5
[M+CH3COO]- 478.23475 203.0
[M+Na-2H]- 440.19557 196.7
[M]+ 419.22035 194.9
[M]- 419.22145 194.9
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.