CID 21676627

12-epi-hapalindole c

Structural Information

Molecular Formula
C21H24N2
SMILES
CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1C2=CNC3=CC=CC=C32)[N+]#[C-])(C)C=C
InChI
InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1
InChIKey
KGWATBYKCMCFLC-CGRMTHRGSA-N
Compound name
3-[(1S,2R,3S,6S)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.19394 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.20122 185.0
[M+Na]+ 327.18316 194.5
[M-H]- 303.18666 187.2
[M+NH4]+ 322.22776 200.1
[M+K]+ 343.15710 178.6
[M+H-H2O]+ 287.19120 175.6
[M+HCOO]- 349.19214 197.1
[M+CH3COO]- 363.20779 206.4
[M+Na-2H]- 325.16861 184.7
[M]+ 304.19339 173.2
[M]- 304.19449 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.