CID 135887870

Methyl (11r,12r,21s,22s)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(e,7r,11r)-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(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate

Structural Information

Molecular Formula
C55H76N4O6
SMILES
CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C(N3)C(=C(C4=O)C(=O)OC)C5=NC(=CC6=C(C(=C(C)O)C(=C2)N6)C)[C@H]([C@@H]5CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C
InChI
InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,57,59-60H,13-24,26H2,1-12H3/b33-25+,42-27?,45-28?,46-29?,48-38?/t31-,32-,34-,35+,39-,40+/m1/s1
InChIKey
VXXFAZQKHUMKRK-AMRIPCFLSA-N
Compound name
methyl (11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-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(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

888.5765 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.58378 305.5
[M+Na]+ 911.56572 313.0
[M+NH4]+ 906.61032 309.2
[M+K]+ 927.53966 308.0
[M-H]- 887.56922 306.0
[M+Na-2H]- 909.55117 301.2
[M]+ 888.57595 308.2
[M]- 888.57705 308.2
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.