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 299.3
[M+Na]+ 911.56572 310.4
[M-H]- 887.56922 302.5
[M+NH4]+ 906.61032 303.7
[M+K]+ 927.53966 301.7
[M+H-H2O]+ 871.57376 278.5
[M+HCOO]- 933.57470 303.8
[M+CH3COO]- 947.59035 305.5
[M+Na-2H]- 909.55117 293.2
[M]+ 888.57595 327.6
[M]- 888.57705 327.6
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.