CID 21671524

Hapalindole v

Structural Information

Molecular Formula
C21H23ClN2O
SMILES
C[C@@]1([C@@H](C[C@H]2[C@]([C@H]1[N+]#[C-])(C3=CNC4=CC=CC(=C43)C2(C)C)O)Cl)C=C
InChI
InChI=1S/C21H23ClN2O/c1-6-20(4)16(22)10-15-19(2,3)12-8-7-9-14-17(12)13(11-24-14)21(15,25)18(20)23-5/h6-9,11,15-16,18,24-25H,1,10H2,2-4H3/t15-,16-,18+,20+,21+/m1/s1
InChIKey
CMGQSGIXZPECQF-WDMKGZBDSA-N
Compound name
(2R,3S,4R,5R,7R)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol
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 192.7
[M+Na]+ 377.13912 206.9
[M-H]- 353.14262 193.0
[M+NH4]+ 372.18372 212.4
[M+K]+ 393.11306 186.9
[M+H-H2O]+ 337.14716 185.4
[M+HCOO]- 399.14810 197.5
[M+CH3COO]- 413.16375 211.9
[M+Na-2H]- 375.12457 196.3
[M]+ 354.14935 185.9
[M]- 354.15045 185.9
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.