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]+ 420.228176 197.0
[M+Na]+ 442.210118 201.1
[M-H]- 418.213624 200.4
[M+NH4]+ 437.254723 213.8
[M+K]+ 458.184058 195.7
[M+H-H2O]+ 402.218160 188.8
[M+HCOO]- 464.219101 200.5
[M+CH3COO]- 478.234751 203.0
[M+Na-2H]- 440.195566 196.7
[M]+ 419.22035142 194.9
[M]- 419.22144858 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.