CID 88114

61066-20-4

Structural Information

Molecular Formula
C43H73FN2O14S
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=C(C=C4)F)C)O)(C)O
InChI
InChI=1S/C43H73FN2O14S/c1-14-31-43(10,52)36(48)24(4)33(45-61(53,54)29-17-15-28(44)16-18-29)22(2)20-41(8,51)38(60-40-34(47)30(46(11)12)19-23(3)56-40)25(5)35(26(6)39(50)58-31)59-32-21-42(9,55-13)37(49)27(7)57-32/h15-18,22-27,30-38,40,45,47-49,51-52H,14,19-21H2,1-13H3/t22-,23+,24+,25+,26-,27+,30-,31-,32+,33+,34+,35+,36-,37+,38-,40-,41-,42-,43-/m1/s1
InChIKey
YPZMDIOCWCQQSM-CMAYOOJISA-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]-4-fluorobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

892.4767 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.48398 283.8
[M+Na]+ 915.46592 291.3
[M-H]- 891.46942 283.1
[M+NH4]+ 910.51052 286.0
[M+K]+ 931.43986 271.1
[M+H-H2O]+ 875.47396 269.1
[M+HCOO]- 937.47490 286.9
[M+CH3COO]- 951.49055 289.8
[M+Na-2H]- 913.45137 315.3
[M]+ 892.47615 299.1
[M]- 892.47725 299.1
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

patents stripe