CID 9575610

(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-4-[(4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-(n-methylanilino)ethoxyimino]-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C46H79N3O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCN(C)C2=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)O)(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/C46H79N3O13/c1-15-34-46(10,55)39(51)28(4)36(47-57-22-21-49(13)32-19-17-16-18-20-32)26(2)24-44(8,54)41(62-43-37(50)33(48(11)12)23-27(3)58-43)29(5)38(30(6)42(53)60-34)61-35-25-45(9,56-14)40(52)31(7)59-35/h16-20,26-31,33-35,37-41,43,50-52,54-55H,15,21-25H2,1-14H3/b47-36+/t26-,27-,28+,29+,30-,31+,33+,34-,35?,37-,38+,39-,40+,41-,43+,44?,45-,46-/m1/s1
InChIKey
HQVRILJAKFSJFA-VHRILXMQSA-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-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-[2-(N-methylanilino)ethoxyimino]-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

881.5613 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.56858 303.6
[M+Na]+ 904.55052 308.3
[M-H]- 880.55402 302.0
[M+NH4]+ 899.59512 304.6
[M+K]+ 920.52446 289.8
[M+H-H2O]+ 864.55856 286.6
[M+HCOO]- 926.55950 305.1
[M+CH3COO]- 940.57515 307.5
[M+Na-2H]- 902.53597 335.8
[M]+ 881.56075 317.6
[M]- 881.56185 317.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.