CID 137314823

Methyl ethyl-tetramethyl-oxo-[3-oxo-3-[(z,7s)-3,7,15-trimethylhexadec-2-enoxy]propyl]-vinyl-[?]carboxylate

Structural Information

Molecular Formula
C54H72N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(/C)\CCC[C@@H](C)CCCCCCCC(C)C)C4=N3)C(=O)OC)O)C)C
InChI
InChI=1S/C54H72N4O5/c1-12-38-34(7)41-28-43-36(9)40(24-25-47(59)63-27-26-33(6)23-19-22-32(5)21-18-16-14-15-17-20-31(3)4)51(57-43)49-50(54(61)62-11)53(60)48-37(10)44(58-52(48)49)30-46-39(13-2)35(8)42(56-46)29-45(38)55-41/h12,26,28-32,36,40,50,57,60H,1,13-25,27H2,2-11H3/b33-26-,43-28?,45-29?,46-30?,51-49?/t32-,36-,40-,50+/m0/s1
InChIKey
AYQLSBSHKWVWMQ-CWSAAEOFSA-N
Compound name
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,7S)-3,7,15-trimethylhexadec-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
1
Annotation Hits

2
References

0
Patents

856.5503 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.55758 314.7
[M+Na]+ 879.53952 312.1
[M-H]- 855.54302 312.1
[M+NH4]+ 874.58412 314.7
[M+K]+ 895.51346 308.6
[M+H-H2O]+ 839.54756 316.2
[M+HCOO]- 901.54850 312.9
[M+CH3COO]- 915.56415 303.0
[M+Na-2H]- 877.52497 293.9
[M]+ 856.54975 328.7
[M]- 856.55085 328.7
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.