CID 3045441

Brucine iodomethylate

Structural Information

Molecular Formula
C24H29N2O4
SMILES
C[N+]12CCC34[C@@H]1C[C@@H]5[C@@H]6[C@@H]3N(C(=O)C[C@@H]6OCC=C5C2)C7=CC(=C(C=C47)OC)OC
InChI
InChI=1S/C24H29N2O4/c1-26-6-5-24-15-9-17(28-2)18(29-3)10-16(15)25-21(27)11-19-22(23(24)25)14(8-20(24)26)13(12-26)4-7-30-19/h4,9-10,14,19-20,22-23H,5-8,11-12H2,1-3H3/q+1/t14-,19-,20-,22-,23-,24?,26?/m0/s1
InChIKey
JCBFKEORAXPJSU-SUSBEGEKSA-N
Compound name
(4aR,5aS,13aS,15aS,15bR)-10,11-dimethoxy-6-methyl-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-6-ium-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.21274 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.22002 195.4
[M+Na]+ 432.20196 201.8
[M-H]- 408.20546 199.6
[M+NH4]+ 427.24656 214.7
[M+K]+ 448.17590 190.9
[M+H-H2O]+ 392.21000 188.5
[M+HCOO]- 454.21094 198.4
[M+CH3COO]- 468.22659 202.3
[M+Na-2H]- 430.18741 198.2
[M]+ 409.21219 194.8
[M]- 409.21329 194.8
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.