CID 9575614

(2s,3s,6s,4r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-[aza(3-phenoxypropoxy)methylene]-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy}-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl acetate

Structural Information

Molecular Formula
C48H80N2O15
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)OC3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C48H80N2O15/c1-15-36-48(11,56)41(53)29(4)38(49-59-23-19-22-58-34-20-17-16-18-21-34)27(2)25-46(9,55)42(65-45-39(52)35(50(12)13)24-28(3)60-45)30(5)40(31(6)44(54)63-36)64-37-26-47(10,57-14)43(32(7)61-37)62-33(8)51/h16-18,20-21,27-32,35-37,39-43,45,52-53,55-56H,15,19,22-26H2,1-14H3/b49-38+/t27-,28-,29+,30+,31-,32+,35+,36-,37?,39-,40+,41-,42-,43+,45+,46?,47-,48-/m1/s1
InChIKey
BLGRIFVZYBOJHU-VXOPVWHGSA-N
Compound name
[(2S,3S,4R)-6-[[(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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

924.55585 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.56313 304.3
[M+Na]+ 947.54507 308.8
[M-H]- 923.54857 303.1
[M+NH4]+ 942.58967 305.1
[M+K]+ 963.51901 288.7
[M+H-H2O]+ 907.55311 287.6
[M+HCOO]- 969.55405 305.6
[M+CH3COO]- 983.56970 308.1
[M+Na-2H]- 945.53052 334.7
[M]+ 924.55530 315.6
[M]- 924.55640 315.6
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.