CID 599113

Calycanthidine

Structural Information

Molecular Formula
C23H28N4
SMILES
CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4N(C6=CC=CC=C56)C)C
InChI
InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3
InChIKey
GSQUXSFTXJRLQJ-UHFFFAOYSA-N
Compound name
3,4-dimethyl-8b-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

360.23138 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23866 190.4
[M+Na]+ 383.22060 200.0
[M-H]- 359.22410 195.8
[M+NH4]+ 378.26520 212.0
[M+K]+ 399.19454 192.2
[M+H-H2O]+ 343.22864 181.3
[M+HCOO]- 405.22958 201.8
[M+CH3COO]- 419.24523 199.5
[M+Na-2H]- 381.20605 184.7
[M]+ 360.23083 188.5
[M]- 360.23193 188.5
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

patents stripe