CID 9575606

(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-(5-phenylpentoxyimino)-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C48H82N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCCCC2=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/C48H82N2O13/c1-14-36-48(10,56)41(52)30(4)38(49-58-24-20-16-19-23-34-21-17-15-18-22-34)28(2)26-46(8,55)43(63-45-39(51)35(50(11)12)25-29(3)59-45)31(5)40(32(6)44(54)61-36)62-37-27-47(9,57-13)42(53)33(7)60-37/h15,17-18,21-22,28-33,35-37,39-43,45,51-53,55-56H,14,16,19-20,23-27H2,1-13H3/b49-38+/t28-,29-,30+,31+,32-,33+,35+,36-,37?,39-,40+,41-,42+,43-,45+,46?,47-,48-/m1/s1
InChIKey
RROSSUAZJQUEAL-RGWIQDKVSA-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-(5-phenylpentoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

894.58167 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.58895 301.0
[M+Na]+ 917.57089 306.3
[M-H]- 893.57439 298.6
[M+NH4]+ 912.61549 301.8
[M+K]+ 933.54483 286.9
[M+H-H2O]+ 877.57893 284.3
[M+HCOO]- 939.57987 302.4
[M+CH3COO]- 953.59552 304.9
[M+Na-2H]- 915.55634 331.3
[M]+ 894.58112 311.9
[M]- 894.58222 311.9
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.