CID 172943879

(3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-4-[(2r,4s,5s,6s)-3,5-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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@H](/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)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C41H76N2O16/c1-15-28-40(9,50)32(45)23(4)29(42-54-20-53-17-16-51-13)21(2)19-39(8,49)35(59-37-30(44)27(43(11)12)18-22(3)55-37)24(5)31(25(6)36(48)57-28)58-38-34(47)41(10,52-14)33(46)26(7)56-38/h21-28,30-35,37-38,44-47,49-50H,15-20H2,1-14H3/b42-29+/t21-,22-,23+,24+,25-,26+,27+,28-,30-,31+,32-,33+,34?,35-,37+,38+,39-,40-,41+/m1/s1
InChIKey
PZVSJARVCCYHSC-FYCHYALISA-N
Compound name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-[(2R,4S,5S,6S)-3,5-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.526776 281.8
[M+Na]+ 875.508718 285.1
[M-H]- 851.512224 278.4
[M+NH4]+ 870.553323 281.7
[M+K]+ 891.482658 267.5
[M+H-H2O]+ 835.516760 268.0
[M+HCOO]- 897.517701 282.7
[M+CH3COO]- 911.533351 285.8
[M+Na-2H]- 873.494166 312.6
[M]+ 852.51895142 285.8
[M]- 852.52004858 285.8
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.