CID 264115

(+)-calycanthine

Structural Information

Molecular Formula
C22H26N4
SMILES
CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C
InChI
InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3
InChIKey
XSYCDVWYEVUDKQ-UHFFFAOYSA-N
Compound name
21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

102
Patents

346.21576 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22304 188.9
[M+Na]+ 369.20498 194.7
[M-H]- 345.20848 187.2
[M+NH4]+ 364.24958 202.4
[M+K]+ 385.17892 185.2
[M+H-H2O]+ 329.21302 173.5
[M+HCOO]- 391.21396 190.1
[M+CH3COO]- 405.22961 194.0
[M+Na-2H]- 367.19043 193.8
[M]+ 346.21521 179.1
[M]- 346.21631 179.1
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