CID 170454196

[(2s,3r,4s,6r)-4-(dimethylamino)-2-[[(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] hydrogen sulfate

Structural Information

Molecular Formula
C37H67NO16S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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)OS(=O)(=O)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C37H67NO16S/c1-14-25-37(10,44)30(40)20(4)27(39)18(2)16-35(8,43)32(53-34-29(54-55(45,46)47)24(38(11)12)15-19(3)49-34)21(5)28(22(6)33(42)51-25)52-26-17-36(9,48-13)31(41)23(7)50-26/h18-26,28-32,34,40-41,43-44H,14-17H2,1-13H3,(H,45,46,47)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28+,29-,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKey
BABUHGWRPRYVEQ-QOWIRMJRSA-N
Compound name
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.418 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.425276 255.3
[M+Na]+ 836.407218 260.9
[M-H]- 812.410724 253.5
[M+NH4]+ 831.451823 256.4
[M+K]+ 852.381158 241.1
[M+H-H2O]+ 796.415260 242.5
[M+HCOO]- 858.416201 258.0
[M+CH3COO]- 872.431851 261.6
[M+Na-2H]- 834.392666 284.8
[M]+ 813.41745142 262.8
[M]- 813.41854858 262.8
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.