CID 490399

Batzelladine h

Structural Information

Molecular Formula
C35H57N6O3
SMILES
CCCCCCCC1C[C@@H]2CCC3=[N+]2C(=NC(=C3C(=O)OCCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6N5C(=N4)N([C@@H](C6)C)O)C)N1
InChI
InChI=1S/C35H56N6O3/c1-4-5-6-8-11-14-26-22-30-18-19-31-32(25(3)36-34(37-26)40(30)31)33(42)44-20-13-10-7-9-12-15-27-23-29-17-16-28-21-24(2)41(43)35(38-27)39(28)29/h24,26-30,43H,4-23H2,1-3H3/p+1/t24-,26?,27-,28+,29+,30+/m1/s1
InChIKey
HKOJXFBELGWAOF-CCVDORCPSA-O
Compound name
7-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]heptyl (1S)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

609.4492 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.45648 259.5
[M+Na]+ 632.43842 257.1
[M-H]- 608.44192 254.8
[M+NH4]+ 627.48302 259.4
[M+K]+ 648.41236 243.4
[M+H-H2O]+ 592.44646 248.9
[M+HCOO]- 654.44740 253.3
[M+CH3COO]- 668.46305 258.0
[M+Na-2H]- 630.42387 250.0
[M]+ 609.44865 257.4
[M]- 609.44975 257.4
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