CID 159764

603-17-8

Structural Information

Molecular Formula
C55H74N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
InChI
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3
InChIKey
FDHFJXKRMIVNCQ-UHFFFAOYSA-N
Compound name
methyl 16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-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-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

24915
References

13726
Patents

870.5659 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.57318 317.9
[M+Na]+ 893.55512 314.4
[M-H]- 869.55862 315.3
[M+NH4]+ 888.59972 317.2
[M+K]+ 909.52906 311.5
[M+H-H2O]+ 853.56316 319.9
[M+HCOO]- 915.56410 314.9
[M+CH3COO]- 929.57975 305.8
[M+Na-2H]- 891.54057 295.8
[M]+ 870.56535 328.1
[M]- 870.56645 328.1
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.