CID 134813462

Dtxsid00889271

Structural Information

Molecular Formula
C54H94N4O12
SMILES
CCOC(=O)CC(C(=O)OCC)NC1CCC(CC1)CC2CCC(CC2)NCCC(=O)OCCCCCCOC(=O)CCNC3CCC(CC3)CC4CCC(CC4)NC(CC(=O)OCC)C(=O)OCC
InChI
InChI=1S/C54H94N4O12/c1-5-65-51(61)37-47(53(63)67-7-3)57-45-25-17-41(18-26-45)35-39-13-21-43(22-14-39)55-31-29-49(59)69-33-11-9-10-12-34-70-50(60)30-32-56-44-23-15-40(16-24-44)36-42-19-27-46(28-20-42)58-48(54(64)68-8-4)38-52(62)66-6-2/h39-48,55-58H,5-38H2,1-4H3
InChIKey
ZHYRQLMQEOTDJV-UHFFFAOYSA-N
Compound name
diethyl 2-[[4-[[4-[[3-[6-[3-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

990.6868 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.69408 326.2
[M+Na]+ 1013.6760 328.4
[M+NH4]+ 1008.7206 342.3
[M+K]+ 1029.6500 322.7
[M-H]- 989.67952 341.5
[M+Na-2H]- 1011.6615 346.2
[M]+ 990.68625 341.7
[M]- 990.68735 341.7
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.