CID 21773168

Hapalindole n/p

Structural Information

Molecular Formula
C21H23ClN2O
SMILES
C[C@@]1([C@@H](C[C@H]2[C@@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C5CO5
InChI
InChI=1S/C21H23ClN2O/c1-20(2)12-6-5-7-14-17(12)11(9-24-14)18-13(20)8-15(22)21(3,16-10-25-16)19(18)23-4/h5-7,9,13,15-16,18-19,24H,8,10H2,1-3H3/t13-,15+,16?,18-,19+,21+/m0/s1
InChIKey
DJVKRIUTCJPFSC-OZHBWDOYSA-N
Compound name
(2R,3R,4S,5R,7S)-5-chloro-3-isocyano-4,8,8-trimethyl-4-(oxiran-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1499 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15718 179.4
[M+Na]+ 377.13912 197.5
[M-H]- 353.14262 185.1
[M+NH4]+ 372.18372 193.7
[M+K]+ 393.11306 178.6
[M+H-H2O]+ 337.14716 174.0
[M+HCOO]- 399.14810 185.7
[M+CH3COO]- 413.16375 215.9
[M+Na-2H]- 375.12457 184.9
[M]+ 354.14935 177.5
[M]- 354.15045 177.5
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.