CID 172943881

(3r,4s,5s,6r,7r,9r,10e,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,11,12,13-tetrahydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C41H76N2O16
SMILES
CC[C@@H]1[C@@]([C@@H](C(/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)(C)O)O)(C)O
InChI
InChI=1S/C41H76N2O16/c1-15-28-40(9,49)37(47)41(10,50)32(42-54-21-53-17-16-51-13)22(2)19-38(7,48)34(59-36-30(44)27(43(11)12)18-23(3)55-36)24(4)31(25(5)35(46)57-28)58-29-20-39(8,52-14)33(45)26(6)56-29/h22-31,33-34,36-37,44-45,47-50H,15-21H2,1-14H3/b42-32+/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31+,33+,34-,36+,37+,38-,39-,40-,41?/m1/s1
InChIKey
QBWUHZBTAWXCFM-YBCKDSQHSA-N
Compound name
(3R,4S,5S,6R,7R,9R,10E,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,11,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.5195 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.526776 275.4
[M+Na]+ 875.508718 278.9
[M-H]- 851.512224 272.3
[M+NH4]+ 870.553323 275.3
[M+K]+ 891.482658 260.2
[M+H-H2O]+ 835.516760 261.4
[M+HCOO]- 897.517701 276.5
[M+CH3COO]- 911.533351 279.7
[M+Na-2H]- 873.494166 306.2
[M]+ 852.51895142 279.1
[M]- 852.52004858 279.1
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.