CID 6441203

Cgp43371

Structural Information

Molecular Formula
C56H73N3O12
SMILES
C[C@H]1/C=C/C=C(\C2=NC3=C(O2)C4=C(C(=C5C(=C4C(=C3N6CCN(CC6)CC7=C(C=C(C=C7C)C)C)O)C(=O)[C@](O5)(O/C=C/[C@@H]([C@H]([C@@H]([C@@H]([C@@H](C(C1O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)C(C)(C)C)/C
InChI
InChI=1S/C56H73N3O12/c1-28-25-31(4)38(32(5)26-28)27-58-20-22-59(23-21-58)44-43-51-41-40(47(44)63)42-50(36(9)49(41)70-54(65)55(11,12)13)71-56(14,52(42)64)67-24-19-39(66-15)33(6)48(68-37(10)60)35(8)46(62)34(7)45(61)29(2)17-16-18-30(3)53(57-43)69-51/h16-19,24-26,29,33-35,39,45-46,48,61-63H,20-23,27H2,1-15H3/b17-16+,24-19+,30-18-/t29-,33+,34?,35+,39-,45?,46+,48-,56-/m0/s1
InChIKey
QFULYWYYYANMNL-IYQMJTCPSA-N
Compound name
[(12Z,14E,16S,19R,20R,21R,22R,23S,24E,27S)-21-acetyloxy-6,17,19-trihydroxy-23-methoxy-2,12,16,18,20,22,27-heptamethyl-28-oxo-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

979.5194 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.52668 293.0
[M+Na]+ 1002.5086 303.0
[M-H]- 978.51212 293.0
[M+NH4]+ 997.55322 296.2
[M+K]+ 1018.4826 285.4
[M+H-H2O]+ 962.51666 276.5
[M+HCOO]- 1024.5176 296.8
[M+CH3COO]- 1038.5333 299.2
[M+Na-2H]- 1000.4941 303.4
[M]+ 979.51885 316.3
[M]- 979.51995 316.3
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.