CID 73531

21,22-dihydrobrucine

Structural Information

Molecular Formula
C23H28N2O4
SMILES
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCCC6C5)OC
InChI
InChI=1S/C23H28N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h8-9,12-13,18-19,21-22H,3-7,10-11H2,1-2H3/t12?,13-,18-,19-,21-,22-,23+/m0/s1
InChIKey
BETNIDISFVHOSJ-KIDVFHKFSA-N
Compound name
(4aS,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-3,4,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro-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

396.2049 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 191.2
[M+Na]+ 419.19412 196.4
[M-H]- 395.19762 194.7
[M+NH4]+ 414.23872 209.3
[M+K]+ 435.16806 191.5
[M+H-H2O]+ 379.20216 183.3
[M+HCOO]- 441.20310 193.8
[M+CH3COO]- 455.21875 198.0
[M+Na-2H]- 417.17957 190.5
[M]+ 396.20435 190.4
[M]- 396.20545 190.4
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.