CID 3051688

1-(1,6-dimethyl-8-beta-didehydroergolenylmethyl)-3-pyrrolidinosulfonamide

Structural Information

Molecular Formula
C21H28N4O2S
SMILES
CN1C[C@@H](C=C2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNS(=O)(=O)N5CCCC5
InChI
InChI=1S/C21H28N4O2S/c1-23-13-15(12-22-28(26,27)25-8-3-4-9-25)10-18-17-6-5-7-19-21(17)16(11-20(18)23)14-24(19)2/h5-7,10,14-15,20,22H,3-4,8-9,11-13H2,1-2H3/t15-,20+/m0/s1
InChIKey
FULSHKNULNBUKK-MGPUTAFESA-N
Compound name
N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]pyrrolidine-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1933 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20058 192.7
[M+Na]+ 423.18252 203.5
[M+NH4]+ 418.22712 200.5
[M+K]+ 439.15646 198.4
[M-H]- 399.18602 195.1
[M+Na-2H]- 421.16797 194.9
[M]+ 400.19275 195.3
[M]- 400.19385 195.3
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.