CID 3012898

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

Structural Information

Molecular Formula
C43H72N6O4
SMILES
CCCCCCCCC[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OC)CCCCCC4=C([C@@H]5CC[C@H]6[N+]5=C(N4)N[C@H](C6)CCCCCCC)C(=O)OC
InChI
InChI=1S/C43H70N6O4/c1-5-7-9-11-12-14-17-21-31-29-33-25-27-37-39(41(51)53-4)35(47-43(45-31)49(33)37)23-19-15-18-22-34-38(40(50)52-3)36-26-24-32-28-30(20-16-13-10-8-6-2)44-42(46-34)48(32)36/h30-33,36-37H,5-29H2,1-4H3,(H2,44,45,46,47,50,51)/p+2/t30-,31-,32+,33+,36-,37-/m0/s1
InChIKey
MUGZRXLWPAYFCL-XWHKXMKTSA-P
Compound name
methyl (1R,4S,10S)-10-heptyl-6-[5-[(1R,4S,10S)-5-methoxycarbonyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-dien-6-yl]pentyl]-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

736.5615 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.56878 287.4
[M+Na]+ 759.55072 279.4
[M-H]- 735.55422 279.4
[M+NH4]+ 754.59532 280.4
[M+K]+ 775.52466 259.8
[M+H-H2O]+ 719.55876 279.5
[M+HCOO]- 781.55970 274.9
[M+CH3COO]- 795.57535 269.3
[M+Na-2H]- 757.53617 277.6
[M]+ 736.56095 283.1
[M]- 736.56205 283.1
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.