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
2
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]+ 991.694076 321.0
[M+Na]+ 1013.676018 318.6
[M-H]- 989.679524 319.5
[M+NH4]+ 1008.720623 320.4
[M+K]+ 1029.649958 311.5
[M+H-H2O]+ 973.684060 297.7
[M+HCOO]- 1035.685001 320.3
[M+CH3COO]- 1049.700651 339.7
[M+Na-2H]- 1011.661466 352.2
[M]+ 990.68625142 338.6
[M]- 990.68734858 338.6
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.