CID 201987

1-methyllysergic acid pyrrolidide

Structural Information

Molecular Formula
C21H25N3O
SMILES
CN1C[C@@H](C=C2[C@H]1CC3=CN(C4=CC=CC2=C34)C)C(=O)N5CCCC5
InChI
InChI=1S/C21H25N3O/c1-22-12-14-11-19-17(16-6-5-7-18(22)20(14)16)10-15(13-23(19)2)21(25)24-8-3-4-9-24/h5-7,10,12,15,19H,3-4,8-9,11,13H2,1-2H3/t15-,19-/m1/s1
InChIKey
PWISINPCTJKXCA-DNVCBOLYSA-N
Compound name
[(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

335.19977 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.207046 183.4
[M+Na]+ 358.188988 190.8
[M-H]- 334.192494 187.9
[M+NH4]+ 353.233593 199.8
[M+K]+ 374.162928 184.4
[M+H-H2O]+ 318.197030 173.9
[M+HCOO]- 380.197971 195.7
[M+CH3COO]- 394.213621 192.6
[M+Na-2H]- 356.174436 181.2
[M]+ 335.19922142 182.2
[M]- 335.20031858 182.2
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