CID 9575611

(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-(2-thienyl)ethoxyimino]-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C43H74N2O13S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCC2=CC=CS2)/[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/C43H74N2O13S/c1-14-31-43(10,51)36(47)25(4)33(44-53-18-17-29-16-15-19-59-29)23(2)21-41(8,50)38(58-40-34(46)30(45(11)12)20-24(3)54-40)26(5)35(27(6)39(49)56-31)57-32-22-42(9,52-13)37(48)28(7)55-32/h15-16,19,23-28,30-32,34-38,40,46-48,50-51H,14,17-18,20-22H2,1-13H3/b44-33+/t23-,24-,25+,26+,27-,28+,30+,31-,32?,34-,35+,36-,37+,38-,40+,41?,42-,43-/m1/s1
InChIKey
ZSSWELOLCADMIY-MKRKQIRKSA-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-thiophen-2-ylethoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.49115 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.49843 280.9
[M+Na]+ 881.48037 287.9
[M-H]- 857.48387 280.4
[M+NH4]+ 876.52497 283.1
[M+K]+ 897.45431 272.7
[M+H-H2O]+ 841.48841 266.0
[M+HCOO]- 903.48935 284.0
[M+CH3COO]- 917.50500 286.9
[M+Na-2H]- 879.46582 309.0
[M]+ 858.49060 294.5
[M]- 858.49170 294.5
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.