CID 20055549

Propisergide

Structural Information

Molecular Formula
C20H25N3O2
SMILES
C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C
InChI
InChI=1S/C20H25N3O2/c1-12(11-24)21-20(25)14-7-16-15-5-4-6-17-19(15)13(9-22(17)2)8-18(16)23(3)10-14/h4-7,9,12,14,18,24H,8,10-11H2,1-3H3,(H,21,25)/t12-,14+,18+/m0/s1
InChIKey
XUKAVPATXGYVKJ-WPKBUWHJSA-N
Compound name
(6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

694
Patents

339.19467 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.20195 183.0
[M+Na]+ 362.18389 189.9
[M-H]- 338.18739 184.5
[M+NH4]+ 357.22849 198.3
[M+K]+ 378.15783 184.5
[M+H-H2O]+ 322.19193 174.9
[M+HCOO]- 384.19287 196.2
[M+CH3COO]- 398.20852 191.9
[M+Na-2H]- 360.16934 184.4
[M]+ 339.19412 184.0
[M]- 339.19522 184.0
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

No patent data available for this compound.