CID 3012885

Chembl454270

Structural Information

Molecular Formula
C37H66N6O3
SMILES
CCCCCCCCC[C@@H](C[C@@H]1CC[C@@H]2[N+]1=C(NC(=C2C(=O)O[C@@H](C)CCCCC[C@@H]3C[C@@H]4CC[C@H]5[N+]4=C(N3)N[C@H](C5)C)C)N)O
InChI
InChI=1S/C37H64N6O3/c1-5-6-7-8-9-10-14-17-32(44)24-31-20-21-33-34(27(4)40-36(38)43(31)33)35(45)46-26(3)15-12-11-13-16-28-23-30-19-18-29-22-25(2)39-37(41-28)42(29)30/h25-26,28-33,44H,5-24H2,1-4H3,(H3,38,39,40,41,45)/p+2/t25-,26-,28+,29+,30-,31-,32-,33-/m0/s1
InChIKey
SDNPOHLYRAESHK-HCGOOJCFSA-P
Compound name
[(2S)-7-[(1R,4S,6R,10S)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]heptan-2-yl] (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.51965 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.52693 263.9
[M+Na]+ 665.50887 257.4
[M-H]- 641.51237 257.7
[M+NH4]+ 660.55347 260.9
[M+K]+ 681.48281 238.9
[M+H-H2O]+ 625.51691 258.5
[M+HCOO]- 687.51785 256.0
[M+CH3COO]- 701.53350 255.2
[M+Na-2H]- 663.49432 255.0
[M]+ 642.51910 256.1
[M]- 642.52020 256.1
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

No patent data available for this compound.