CID 3012897

5-[heptyl(methoxycarbonyl)[?]yl]pentyl heptyl(methyl)[?]carboxylate

Structural Information

Molecular Formula
C41H68N6O4
SMILES
CCCCCCC[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OCCCCCC4=C([C@@H]5CC[C@H]6[N+]5=C(N4)N[C@H](C6)CCCCCCC)C(=O)OC)C
InChI
InChI=1S/C41H66N6O4/c1-5-7-9-11-14-18-29-26-31-21-23-34-36(28(3)42-40(43-29)46(31)34)39(49)51-25-17-13-16-20-33-37(38(48)50-4)35-24-22-32-27-30(19-15-12-10-8-6-2)44-41(45-33)47(32)35/h29-32,34-35H,5-27H2,1-4H3,(H2,42,43,44,45,48,49)/p+2/t29-,30-,31+,32+,34-,35-/m0/s1
InChIKey
JJQGKZQDXBHRGR-YAGUMJFNSA-P
Compound name
5-[(1R,4S,10S)-10-heptyl-5-methoxycarbonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-dien-6-yl]pentyl (1R,4S,10S)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.5302 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.53748 280.2
[M+Na]+ 731.51942 273.2
[M-H]- 707.52292 272.7
[M+NH4]+ 726.56402 274.5
[M+K]+ 747.49336 253.9
[M+H-H2O]+ 691.52746 272.7
[M+HCOO]- 753.52840 268.5
[M+CH3COO]- 767.54405 264.2
[M+Na-2H]- 729.50487 271.2
[M]+ 708.52965 275.5
[M]- 708.53075 275.5
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.