CID 3041789

2-bromostrychnine

Structural Information

Molecular Formula
C21H21BrN2O2
SMILES
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2C61C7=C5C=CC(=C7)Br
InChI
InChI=1S/C21H21BrN2O2/c22-12-1-2-15-14(7-12)21-4-5-23-10-11-3-6-26-16-9-18(25)24(15)20(21)19(16)13(11)8-17(21)23/h1-3,7,13,16-17,19-20H,4-6,8-10H2/t13-,16-,17-,19-,20-,21?/m0/s1
InChIKey
AMNXJMCNKVBMFY-QMVMYWSFSA-N
Compound name
(4aR,5aS,13aS,15aS,15bR)-10-bromo-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

0
Patents

412.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08592 193.1
[M+Na]+ 435.06786 202.1
[M-H]- 411.07136 199.5
[M+NH4]+ 430.11246 213.8
[M+K]+ 451.04180 191.1
[M+H-H2O]+ 395.07590 191.9
[M+HCOO]- 457.07684 196.7
[M+CH3COO]- 471.09249 202.1
[M+Na-2H]- 433.05331 194.3
[M]+ 412.07809 206.9
[M]- 412.07919 206.9
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.