CID 145998953

[(2r,3s,4r,5r,7s,9s,10s,11r,12s,13r)-10-[(2s,3r,4e,6r)-4-(cyanomethylidene)-3-hydroxy-6-methyloxan-2-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-12-[[(2s,5r,7r)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-7-yl] (2s,6s)-2,6-dimethylmorpholine-4-carboxylate

Structural Information

Molecular Formula
C58H97N3O18
SMILES
C[C@@H]1C[C@@H](O[C@H](CN1C)C)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
InChI
InChI=1S/C58H97N3O18/c1-29(2)21-43(62)75-49-38(11)48(31(4)28-70-56-52(69-18)51(68-17)45(63)41(14)74-56)77-54(66)40(13)50(76-44-22-32(5)60(16)25-34(7)72-44)37(10)47(78-55-46(64)42(19-20-59)23-33(6)73-55)30(3)24-58(15,53(65)39(49)12)79-57(67)61-26-35(8)71-36(9)27-61/h19,29-41,44-52,55-56,63-64H,21-28H2,1-18H3/b42-19+/t30-,31-,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,44-,45+,46+,47-,48+,49+,50-,51+,52+,55-,56+,58-/m0/s1
InChIKey
KMKBDWYOXUXNOQ-JQENMPNZSA-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-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-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-7-yl] (2S,6S)-2,6-dimethylmorpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1123.6768 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1124.6841 333.6
[M+Na]+ 1146.6660 327.9
[M-H]- 1122.6695 322.9
[M+NH4]+ 1141.7106 328.2
[M+K]+ 1162.6400 303.6
[M+H-H2O]+ 1106.6741 317.5
[M+HCOO]- 1168.6750 328.1
[M+CH3COO]- 1182.6907 329.6
[M+Na-2H]- 1144.6515 352.7
[M]+ 1123.6763 336.4
[M]- 1123.6773 336.4
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.