CID 207396

2-nitro-strychnine

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=CC(=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)14-7-12(24(26)27)1-2-15(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
PUIXISQSCVEHKU-QMVMYWSFSA-N
Compound name
(4aR,5aS,13aS,15aS,15bR)-10-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
2
Annotation Hits

0
References

0
Patents

379.1532 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 183.3
[M+Na]+ 402.14242 187.1
[M-H]- 378.14592 187.2
[M+NH4]+ 397.18702 200.6
[M+K]+ 418.11636 179.1
[M+H-H2O]+ 362.15046 179.1
[M+HCOO]- 424.15140 188.5
[M+CH3COO]- 438.16705 220.4
[M+Na-2H]- 400.12787 187.6
[M]+ 379.15265 179.3
[M]- 379.15375 179.3
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.