CID 88116

61066-22-6

Structural Information

Molecular Formula
C44H76N2O14S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([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)NS(=O)(=O)C4=CC=CC=C4C)C)O)(C)O
InChI
InChI=1S/C44H76N2O14S/c1-15-32-44(11,52)37(48)26(5)34(45-61(53,54)31-19-17-16-18-23(31)2)24(3)21-42(9,51)39(60-41-35(47)30(46(12)13)20-25(4)56-41)27(6)36(28(7)40(50)58-32)59-33-22-43(10,55-14)38(49)29(8)57-33/h16-19,24-30,32-39,41,45,47-49,51-52H,15,20-22H2,1-14H3/t24-,25+,26+,27+,28-,29+,30-,32-,33+,34+,35+,36+,37-,38+,39-,41-,42-,43-,44-/m1/s1
InChIKey
CONDRHUKXSYFDV-IFNNNTLBSA-N
Compound name
N-[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]-2-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

888.5017 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.50898 286.2
[M+Na]+ 911.49092 285.0
[M+NH4]+ 906.53552 285.6
[M+K]+ 927.46486 288.8
[M-H]- 887.49442 279.0
[M+Na-2H]- 909.47637 306.7
[M]+ 888.50115 284.3
[M]- 888.50225 284.3
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

patents stripe