CID 3054024

70702-56-6

Structural Information

Molecular Formula
C21H22N2O4
SMILES
C1CN2CC3([C@@H]4C[C@H]2C15[C@@H]6[C@@H]4[C@H](CC(=O)N6C7=CC=CC=C57)OCC3=O)O
InChI
InChI=1S/C21H22N2O4/c24-16-9-27-14-8-17(25)23-13-4-2-1-3-11(13)20-5-6-22-10-21(16,26)12(7-15(20)22)18(14)19(20)23/h1-4,12,14-15,18-19,26H,5-10H2/t12-,14+,15+,18+,19+,20?,21?/m1/s1
InChIKey
XLLVNAJOSWXSGQ-KSQFULSISA-N
Compound name
(4aR,5aS,13aS,15aS,15bR)-4-hydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-3,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.15796 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 180.0
[M+Na]+ 389.14718 187.4
[M+NH4]+ 384.19178 190.9
[M+K]+ 405.12112 183.0
[M-H]- 365.15068 180.3
[M+Na-2H]- 387.13263 176.4
[M]+ 366.15741 181.3
[M]- 366.15851 181.3
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.