CID 9575663

(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(2-phenoxyethoxy)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
C47H78N2O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCOC2=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/C47H78N2O15/c1-15-35-47(11,55)40(52)28(4)37(48-58-22-21-57-33-19-17-16-18-20-33)26(2)24-45(9,54)41(64-44-38(51)34(49(12)13)23-27(3)59-44)29(5)39(30(6)43(53)62-35)63-36-25-46(10,56-14)42(31(7)60-36)61-32(8)50/h16-20,26-31,34-36,38-42,44,51-52,54-55H,15,21-25H2,1-14H3/b48-37+/t26-,27-,28+,29+,30-,31+,34+,35-,36+,38-,39+,40-,41-,42+,44+,45?,46-,47-/m1/s1
InChIKey
AXWVWHDMRFWRMQ-PKIABKIRSA-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-(2-phenoxyethoxyimino)-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

910.5402 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.54748 302.0
[M+Na]+ 933.52942 306.4
[M-H]- 909.53292 300.7
[M+NH4]+ 928.57402 302.7
[M+K]+ 949.50336 286.4
[M+H-H2O]+ 893.53746 285.3
[M+HCOO]- 955.53840 303.3
[M+CH3COO]- 969.55405 305.8
[M+Na-2H]- 931.51487 332.2
[M]+ 910.53965 313.2
[M]- 910.54075 313.2
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

No patent data available for this compound.