CID 9613787

Ru29558

Structural Information

Molecular Formula
C45H76N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCC2=CC=CC=C2)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[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/C45H76N2O14/c1-14-33-45(10,53)38(49)27(4)35(46-56-24-55-23-31-18-16-15-17-19-31)25(2)21-43(8,52)40(61-42-36(48)32(47(11)12)20-26(3)57-42)28(5)37(29(6)41(51)59-33)60-34-22-44(9,54-13)39(50)30(7)58-34/h15-19,25-30,32-34,36-40,42,48-50,52-53H,14,20-24H2,1-13H3/b46-35+/t25-,26-,27+,28+,29-,30+,32+,33-,34+,36-,37+,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKey
YVIXFCDQAKOYNW-JBBMGGMNSA-N
Compound name
(3R,4S,5S,6R,7R,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-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(phenylmethoxymethoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

868.52966 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.53694 295.4
[M+Na]+ 891.51888 300.3
[M-H]- 867.52238 292.9
[M+NH4]+ 886.56348 296.0
[M+K]+ 907.49282 281.4
[M+H-H2O]+ 851.52692 279.0
[M+HCOO]- 913.52786 296.7
[M+CH3COO]- 927.54351 299.4
[M+Na-2H]- 889.50433 325.2
[M]+ 868.52911 305.3
[M]- 868.53021 305.3
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.