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]+ 353.16823 180.9
[M+Na]+ 375.15017 191.0
[M-H]- 351.15367 183.5
[M+NH4]+ 370.19477 202.1
[M+K]+ 391.12411 182.8
[M+H-H2O]+ 335.15821 175.0
[M+HCOO]- 397.15915 190.9
[M+CH3COO]- 411.17480 190.9
[M+Na-2H]- 373.13562 183.6
[M]+ 352.16040 182.8
[M]- 352.16150 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.