CID 137139682

Methyl (11e,12r,21s,22s)-11-ethylidene-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
C55H68N4O6
SMILES
C/C=C/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/C55H68N4O6/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/h13,17,19,21,25,27-29,34-35,40,57,59-60H,14-16,18,20,22-24,26H2,1-12H3/b31-19+,32-21+,33-25+,39-13+,42-27?,45-28?,46-29?,48-38?/t34-,35+,40+/m1/s1
InChIKey
NUMQTGOMPICFOU-LUZBFPMRSA-N
Compound name
methyl (11E,12R,21S,22S)-11-ethylidene-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

880.5139 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.52118 292.8
[M+Na]+ 903.50312 303.5
[M-H]- 879.50662 296.3
[M+NH4]+ 898.54772 297.2
[M+K]+ 919.47706 295.0
[M+H-H2O]+ 863.51116 271.9
[M+HCOO]- 925.51210 297.4
[M+CH3COO]- 939.52775 302.5
[M+Na-2H]- 901.48857 286.4
[M]+ 880.51335 320.9
[M]- 880.51445 320.9
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.