CID 3054218

Strychnine, 2-pivalamido-

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CC(C)(C)C(=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/C26H31N3O3/c1-25(2,3)24(31)27-15-4-5-18-17(10-15)26-7-8-28-13-14-6-9-32-19-12-21(30)29(18)23(26)22(19)16(14)11-20(26)28/h4-6,10,16,19-20,22-23H,7-9,11-13H2,1-3H3,(H,27,31)/t16-,19-,20-,22-,23-,26?/m0/s1
InChIKey
XJURHTYCRMLASZ-ZRJSFJNKSA-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]-2,2-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.23654 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.243816 204.7
[M+Na]+ 456.225758 208.6
[M-H]- 432.229264 208.0
[M+NH4]+ 451.270363 221.1
[M+K]+ 472.199698 203.9
[M+H-H2O]+ 416.233800 197.3
[M+HCOO]- 478.234741 206.3
[M+CH3COO]- 492.250391 210.3
[M+Na-2H]- 454.211206 205.2
[M]+ 433.23599142 202.4
[M]- 433.23708858 202.4
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.