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 312.6
[M+Na]+ 1059.6127 315.9
[M-H]- 1035.6162 306.2
[M+NH4]+ 1054.6573 311.4
[M+K]+ 1075.5867 301.0
[M+H-H2O]+ 1019.6208 297.7
[M+HCOO]- 1081.6217 311.9
[M+CH3COO]- 1095.6374 313.4
[M+Na-2H]- 1057.5982 315.7
[M]+ 1036.6230 320.0
[M]- 1036.6240 320.0
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.