CID 168010212

9013-66-5

Structural Information

Molecular Formula
C55H76N4O6
SMILES
CCC1=C2C=C3C(=C(C(=CC4=C(C5=C(N4)C(=C6C(C(C(=CC(=C1C)N2)N6)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C5=O)C(=O)OC)C)N3)CC)C=O
InChI
InChI=1S/C55H76N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h25,27-33,36,40,51,56-59H,12-24,26H2,1-11H3
InChIKey
HWUNWERKPXZDRG-UHFFFAOYSA-N
Compound name
methyl 11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.5765 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.58378 306.9
[M+Na]+ 911.56572 314.1
[M+NH4]+ 906.61032 310.3
[M+K]+ 927.53966 309.1
[M-H]- 887.56922 307.0
[M+Na-2H]- 909.55117 301.7
[M]+ 888.57595 309.4
[M]- 888.57705 309.4
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.