CID 135887856

Methyl (11r,12r,21s,22s)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]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
C55H70N4O6
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)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)C)C
InChI
InChI=1S/C55H70N4O6/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/h17,19,21,25,27-29,34-35,39-40,57,59-60H,13-16,18,20,22-24,26H2,1-12H3/b31-19+,32-21+,33-25+,42-27?,45-28?,46-29?,48-38?/t34-,35+,39-,40+/m1/s1
InChIKey
BXQKHTRLZNTPBH-OMFWMBNESA-N
Compound name
methyl (11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]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

882.52954 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.53682 294.4
[M+Na]+ 905.51876 305.2
[M-H]- 881.52226 297.8
[M+NH4]+ 900.56336 298.8
[M+K]+ 921.49270 296.7
[M+H-H2O]+ 865.52680 273.5
[M+HCOO]- 927.52774 299.0
[M+CH3COO]- 941.54339 303.2
[M+Na-2H]- 903.50421 288.1
[M]+ 882.52899 322.6
[M]- 882.53009 322.6
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.