CID 3041793

3-nitrostrychnidin-10-one

Structural Information

Molecular Formula
C21H21N3O4
SMILES
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2C61C7=C5C=C(C=C7)[N+](=O)[O-]
InChI
InChI=1S/C21H21N3O4/c25-18-9-16-19-13-8-17-21(4-5-22(17)10-11(13)3-6-28-16)14-2-1-12(24(26)27)7-15(14)23(18)20(19)21/h1-3,7,13,16-17,19-20H,4-6,8-10H2/t13-,16-,17-,19-,20-,21?/m0/s1
InChIKey
UWEUURKXABXWIT-QMVMYWSFSA-N
Compound name
(4aR,5aS,13aS,15aS,15bR)-11-nitro-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-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

379.1532 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 184.2
[M+Na]+ 402.14242 192.8
[M+NH4]+ 397.18702 194.1
[M+K]+ 418.11636 191.6
[M-H]- 378.14592 186.5
[M+Na-2H]- 400.12787 180.3
[M]+ 379.15265 186.0
[M]- 379.15375 186.0
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

patents stripe