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]+ 340.201946 183.0
[M+Na]+ 362.183888 189.9
[M-H]- 338.187394 184.5
[M+NH4]+ 357.228493 198.3
[M+K]+ 378.157828 184.5
[M+H-H2O]+ 322.191930 174.9
[M+HCOO]- 384.192871 196.2
[M+CH3COO]- 398.208521 191.9
[M+Na-2H]- 360.169336 184.4
[M]+ 339.19412142 184.0
[M]- 339.19521858 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.