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

15
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

patents stripe