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 182.1
[M+Na]+ 389.14718 188.8
[M-H]- 365.15068 184.9
[M+NH4]+ 384.19178 202.3
[M+K]+ 405.12112 182.3
[M+H-H2O]+ 349.15522 173.7
[M+HCOO]- 411.15616 184.2
[M+CH3COO]- 425.17181 189.4
[M+Na-2H]- 387.13263 183.6
[M]+ 366.15741 178.9
[M]- 366.15851 178.9
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.