CID 3087266

Ergoline-8-methanol, 1-(1,1-dimethylethyl)-10-methoxy-6-methyl-, 5-bromo-3-pyridinecarboxylate(ester), (8-beta)-

Structural Information

Molecular Formula
C27H32BrN3O3
SMILES
CCCCN1C=C2C[C@@H]3[C@](C[C@H](CN3C)COC(=O)C4=CC(=CN=C4)Br)(C5=C2C1=CC=C5)OC
InChI
InChI=1S/C27H32BrN3O3/c1-4-5-9-31-16-20-11-24-27(33-3,22-7-6-8-23(31)25(20)22)12-18(15-30(24)2)17-34-26(32)19-10-21(28)14-29-13-19/h6-8,10,13-14,16,18,24H,4-5,9,11-12,15,17H2,1-3H3/t18-,24-,27+/m1/s1
InChIKey
TZNIJGYHPKDIBS-NQTLKNRLSA-N
Compound name
[(6aR,9R,10aS)-4-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

525.1627 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.16998 226.1
[M+Na]+ 548.15192 229.9
[M+NH4]+ 543.19652 230.5
[M+K]+ 564.12586 226.8
[M-H]- 524.15542 227.2
[M+Na-2H]- 546.13737 225.8
[M]+ 525.16215 226.0
[M]- 525.16325 226.0
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

patents stripe