CID 9575631

[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] propanoate

Structural Information

Molecular Formula
C41H68N2O12
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCOC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C41H68N2O12/c1-12-31-41(9,49)36(46)26(5)33(42-51-21-17-20-50-29-18-15-14-16-19-29)24(3)23-40(8,48)37(55-39-34(45)30(43(10)11)22-25(4)52-39)27(6)35(54-32(44)13-2)28(7)38(47)53-31/h14-16,18-19,24-28,30-31,34-37,39,45-46,48-49H,12-13,17,20-23H2,1-11H3/b42-33+/t24-,25-,26+,27+,28-,30+,31-,34-,35+,36-,37-,39+,40?,41-/m1/s1
InChIKey
JXLMFUUKGZOJAV-VNUQDBRGSA-N
Compound name
[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.47723 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.48451 286.3
[M+Na]+ 803.46645 291.4
[M-H]- 779.46995 284.2
[M+NH4]+ 798.51105 287.0
[M+K]+ 819.44039 272.3
[M+H-H2O]+ 763.47449 266.9
[M+HCOO]- 825.47543 287.9
[M+CH3COO]- 839.49108 299.8
[M+Na-2H]- 801.45190 313.7
[M]+ 780.47668 298.0
[M]- 780.47778 298.0
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.