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 195.8
[M+Na]+ 423.18252 203.5
[M-H]- 399.18602 200.4
[M+NH4]+ 418.22712 210.3
[M+K]+ 439.15646 197.8
[M+H-H2O]+ 383.19056 188.6
[M+HCOO]- 445.19150 204.5
[M+CH3COO]- 459.20715 204.3
[M+Na-2H]- 421.16797 196.0
[M]+ 400.19275 198.3
[M]- 400.19385 198.3
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.