CID 44569344

Chembl508360

Structural Information

Molecular Formula
C58H88N2O14
SMILES
C[C@@H]1CC[C@H]2C[C@@H](C/C(=C\[C@H]3CC[C@@H]([C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]4CCCCN4C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]5CC[C@H]([C@@H](C5)OC)O)C)/C)O)OC)C)C)N(O3)C6=CC=CC=C6)/C)OC
InChI
InChI=1S/C58H88N2O14/c1-34-26-44-22-23-46(60(74-44)42-16-12-11-13-17-42)35(2)28-38(5)52(63)54(71-10)53(64)39(6)29-36(3)49(62)33-50(37(4)30-41-20-24-48(61)51(31-41)70-9)72-57(67)47-18-14-15-25-59(47)56(66)55(65)58(68)40(7)19-21-43(73-58)32-45(27-34)69-8/h11-13,16-17,26,29,35-38,40-41,43-48,50-51,53-54,61,64,68H,14-15,18-25,27-28,30-33H2,1-10H3/b34-26-,39-29+/t35-,36+,37+,38+,40+,41-,43-,44+,45+,46-,47-,48+,50-,51+,53+,54-,58+/m0/s1
InChIKey
MEHAQNIQDYZFHE-KRWDJPGYSA-N
Compound name
(1R,2Z,5R,7S,10R,11R,19S,22S,25R,26E,28R,29R,31R,33S,34S)-11,28-dihydroxy-22-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-5,29-dimethoxy-3,10,25,27,31,33-hexamethyl-35-phenyl-21,36,39-trioxa-14,35-diazatetracyclo[32.2.2.17,11.014,19]nonatriaconta-2,26-diene-12,13,20,24,30-pentone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1036.6235 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.6308 313.5
[M+Na]+ 1059.6127 318.5
[M+NH4]+ 1054.6573 315.7
[M+K]+ 1075.5867 324.9
[M-H]- 1035.6162 313.7
[M+Na-2H]- 1057.5982 321.8
[M]+ 1036.6230 315.0
[M]- 1036.6240 315.0
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.