CID 145998737

[(2r,3s,4r,5r,7s,9s,10s,11r,12s,13r)-10-[(2s,3r,4e,6r)-4-(cyanomethylidene)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[[(2s,5r,7r)-4-ethyl-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[(2s)-1-[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-4-(3-methylbutanoyloxy)-6,14-dioxo-oxacyclotetradec-7-yl] (2r,6s)-2,6-dimethylmorpholine-4-carboxylate

Structural Information

Molecular Formula
C59H99N3O18
SMILES
CCN1C[C@@H](O[C@H](C[C@H]1C)O[C@H]2[C@@H]([C@H]([C@H](C[C@](C(=O)[C@@H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]2C)[C@@H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)N4C[C@H](O[C@H](C4)C)C)C)O[C@H]5[C@@H](/C(=C/C#N)/C[C@H](O5)C)O)C)C
InChI
InChI=1S/C59H99N3O18/c1-19-61-26-37(10)73-45(23-33(61)6)77-51-38(11)48(79-56-47(65)43(20-21-60)24-34(7)74-56)31(4)25-59(16,80-58(68)62-27-35(8)72-36(9)28-62)54(66)40(13)50(76-44(63)22-30(2)3)39(12)49(78-55(67)41(51)14)32(5)29-71-57-53(70-18)52(69-17)46(64)42(15)75-57/h20,30-42,45-53,56-57,64-65H,19,22-29H2,1-18H3/b43-20+/t31-,32-,33+,34+,35-,36+,37-,38+,39-,40+,41+,42+,45-,46+,47+,48-,49+,50+,51-,52+,53+,56-,57+,59-/m0/s1
InChIKey
HHMBBFRZARMQNB-HAMCIDJBSA-N
Compound name
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,4E,6R)-4-(cyanomethylidene)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[[(2S,5R,7R)-4-ethyl-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-4-(3-methylbutanoyloxy)-6,14-dioxo-oxacyclotetradec-7-yl] (2R,6S)-2,6-dimethylmorpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1137.6924 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.6997 335.4
[M+Na]+ 1160.6816 329.7
[M-H]- 1136.6851 324.7
[M+NH4]+ 1155.7262 330.0
[M+K]+ 1176.6556 305.4
[M+H-H2O]+ 1120.6897 319.3
[M+HCOO]- 1182.6906 329.9
[M+CH3COO]- 1196.7063 331.3
[M+Na-2H]- 1158.6671 354.6
[M]+ 1137.6919 338.3
[M]- 1137.6929 338.3
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.