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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.