CID 442021

Brucine

Structural Information

Molecular Formula
C23H26N2O4
SMILES
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC
InChI
InChI=1S/C23H26N2O4/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/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKey
RRKTZKIUPZVBMF-IBTVXLQLSA-N
Compound name
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-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
8
Annotation Hits

319
References

16255
Patents

394.18927 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19655 190.8
[M+Na]+ 417.17849 197.0
[M-H]- 393.18199 194.9
[M+NH4]+ 412.22309 209.1
[M+K]+ 433.15243 192.2
[M+H-H2O]+ 377.18653 182.9
[M+HCOO]- 439.18747 194.8
[M+CH3COO]- 453.20312 198.2
[M+Na-2H]- 415.16394 191.0
[M]+ 394.18872 191.4
[M]- 394.18982 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe