CID 6447655

2-thiomethyl-6-methyl-8-((3-buten-2-one)-4-oxymethyl)ergoline

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
CC(=O)/C=C/OC[C@@H]1CC2[C@@H](CC3=C(NC4=CC=CC2=C34)SC)N(C1)C
InChI
InChI=1S/C21H26N2O2S/c1-13(24)7-8-25-12-14-9-16-15-5-4-6-18-20(15)17(21(22-18)26-3)10-19(16)23(2)11-14/h4-8,14,16,19,22H,9-12H2,1-3H3/b8-7+/t14-,16?,19-/m1/s1
InChIKey
RUNTZGMSRDPHKB-UXIMIFLRSA-N
Compound name
(E)-4-[[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

370.1715 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17878 189.0
[M+Na]+ 393.16072 200.7
[M+NH4]+ 388.20532 197.1
[M+K]+ 409.13466 192.4
[M-H]- 369.16422 190.1
[M+Na-2H]- 391.14617 189.3
[M]+ 370.17095 191.4
[M]- 370.17205 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

No literature data available for this compound.

Patent stripe

patents stripe