CID 9575615

(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 propanoate

Structural Information

Molecular Formula
C49H82N2O15
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)CC)(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/C49H82N2O15/c1-15-36-49(11,57)42(54)30(5)39(50-60-24-20-23-59-34-21-18-17-19-22-34)28(3)26-47(9,56)43(66-46-40(53)35(51(12)13)25-29(4)61-46)31(6)41(32(7)45(55)63-36)65-38-27-48(10,58-14)44(33(8)62-38)64-37(52)16-2/h17-19,21-22,28-33,35-36,38,40-44,46,53-54,56-57H,15-16,20,23-27H2,1-14H3/b50-39+/t28-,29-,30+,31+,32-,33+,35+,36-,38?,40-,41+,42-,43-,44+,46+,47?,48-,49-/m1/s1
InChIKey
MXXUKPQNOKIQFH-SFBFBKFVSA-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] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

938.57153 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.57881 306.7
[M+Na]+ 961.56075 311.2
[M-H]- 937.56425 305.5
[M+NH4]+ 956.60535 307.4
[M+K]+ 977.53469 290.9
[M+H-H2O]+ 921.56879 289.9
[M+HCOO]- 983.56973 307.9
[M+CH3COO]- 997.58538 310.3
[M+Na-2H]- 959.54620 337.2
[M]+ 938.57098 318.0
[M]- 938.57208 318.0
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.