CID 9575661

(2s,3s,4r,6r)-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(4-phenylbutoxy)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
C49H82N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCCC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[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/C49H82N2O14/c1-15-37-49(11,57)42(54)30(4)39(50-59-24-20-19-23-35-21-17-16-18-22-35)28(2)26-47(9,56)43(65-46-40(53)36(51(12)13)25-29(3)60-46)31(5)41(32(6)45(55)63-37)64-38-27-48(10,58-14)44(33(7)61-38)62-34(8)52/h16-18,21-22,28-33,36-38,40-44,46,53-54,56-57H,15,19-20,23-27H2,1-14H3/b50-39+/t28-,29-,30+,31+,32-,33+,36+,37-,38+,40-,41+,42-,43-,44+,46+,47?,48-,49-/m1/s1
InChIKey
IRFUDNXZVLJHRM-LBNPRXQNSA-N
Compound name
[(2S,3S,4R,6R)-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-(4-phenylbutoxyimino)-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

922.5766 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.58388 305.1
[M+Na]+ 945.56582 310.0
[M-H]- 921.56932 303.9
[M+NH4]+ 940.61042 306.0
[M+K]+ 961.53976 289.6
[M+H-H2O]+ 905.57386 288.2
[M+HCOO]- 967.57480 306.5
[M+CH3COO]- 981.59045 309.0
[M+Na-2H]- 943.55127 335.8
[M]+ 922.57605 317.4
[M]- 922.57715 317.4
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.