CID 490397

Batzelladine f

Structural Information

Molecular Formula
C37H64N6O2
SMILES
CCCCCCCCCC1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OC(C)CCCCC[C@@H]4C[C@@H]5CC[C@@H]6N5C(=N4)N[C@@H](C6)C)C)N1
InChI
InChI=1S/C37H64N6O2/c1-5-6-7-8-9-10-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31/h25-34H,5-24H2,1-4H3,(H,38,40)(H,39,41)/t25-,26?,27-,28-,29?,30+,31+,32+,33+,34+/m1/s1
InChIKey
OQQOMTYUIIYYMD-XWJPFPEWSA-N
Compound name
7-[(1S,4S,6R,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]heptan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

624.5091 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.51638 263.7
[M+Na]+ 647.49832 258.4
[M-H]- 623.50182 257.1
[M+NH4]+ 642.54292 263.0
[M+K]+ 663.47226 249.6
[M+H-H2O]+ 607.50636 250.6
[M+HCOO]- 669.50730 253.4
[M+CH3COO]- 683.52295 259.7
[M+Na-2H]- 645.48377 247.6
[M]+ 624.50855 258.6
[M]- 624.50965 258.6
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