CID 10383388

Hapalindole o

Structural Information

Molecular Formula
C21H24N2OS
SMILES
C[C@@]1([C@@H](C[C@H]2[C@@H]([C@H]1N=C=S)C3=CNC4=CC=CC(=C43)C2(C)C)O)C=C
InChI
InChI=1S/C21H24N2OS/c1-5-21(4)16(24)9-14-18(19(21)23-11-25)12-10-22-15-8-6-7-13(17(12)15)20(14,2)3/h5-8,10,14,16,18-19,22,24H,1,9H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1
InChIKey
NUQRVLVXINMDRL-DJNKVENRSA-N
Compound name
(2R,3R,4R,5R,7S)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16095 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.168226 180.9
[M+Na]+ 375.150168 191.0
[M-H]- 351.153674 183.5
[M+NH4]+ 370.194773 202.1
[M+K]+ 391.124108 182.8
[M+H-H2O]+ 335.158210 175.0
[M+HCOO]- 397.159151 190.9
[M+CH3COO]- 411.174801 190.9
[M+Na-2H]- 373.135616 183.6
[M]+ 352.16040142 182.8
[M]- 352.16149858 182.8
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.