CID 145998882

Schembl20696363

Structural Information

Molecular Formula
C57H95N3O18
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)N4CCO[C@@H](C4)C)C)O[C@H]5[C@@H](/C(=C/C#N)/C[C@H](O5)C)O)C
InChI
InChI=1S/C57H95N3O18/c1-29(2)22-42(61)74-48-37(10)47(31(4)28-70-55-51(68-17)50(67-16)44(62)40(13)73-55)76-53(65)39(12)49(75-43-23-32(5)59(15)26-35(8)71-43)36(9)46(77-54-45(63)41(18-19-58)24-33(6)72-54)30(3)25-57(14,52(64)38(48)11)78-56(66)60-20-21-69-34(7)27-60/h18,29-40,43-51,54-55,62-63H,20-28H2,1-17H3/b41-18+/t30-,31-,32+,33+,34+,35-,36+,37-,38+,39+,40+,43-,44+,45+,46-,47+,48+,49-,50+,51+,54-,55+,57-/m0/s1
InChIKey
YHFGNECVAGAVRF-QWBUGMSFSA-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] (2R)-2-methylmorpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1109.661 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1110.6683 332.9
[M+Na]+ 1132.6502 326.8
[M-H]- 1108.6537 321.9
[M+NH4]+ 1127.6948 327.2
[M+K]+ 1148.6242 302.9
[M+H-H2O]+ 1092.6583 316.3
[M+HCOO]- 1154.6592 327.2
[M+CH3COO]- 1168.6749 328.7
[M+Na-2H]- 1130.6357 351.4
[M]+ 1109.6605 335.2
[M]- 1109.6615 335.2
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

patents stripe