CID 170454914

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

Structural Information

Molecular Formula
C38H69NO16S
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)O)(C)OC)C)C)OS(=O)(=O)O)(C)O
InChI
InChI=1S/C38H69NO16S/c1-15-26-38(10,44)33(55-56(45,46)47)21(4)28(40)19(2)17-37(9,49-14)32(54-35-29(41)25(39(11)12)16-20(3)50-35)22(5)30(23(6)34(43)52-26)53-27-18-36(8,48-13)31(42)24(7)51-27/h19-27,29-33,35,41-42,44H,15-18H2,1-14H3,(H,45,46,47)/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31+,32-,33-,35+,36-,37-,38-/m1/s1
InChIKey
JPCFRUJYKAJWDK-GVRZXUENSA-N
Compound name
[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.4337 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.440976 257.7
[M+Na]+ 850.422918 263.4
[M-H]- 826.426424 256.1
[M+NH4]+ 845.467523 258.9
[M+K]+ 866.396858 242.8
[M+H-H2O]+ 810.430960 245.0
[M+HCOO]- 872.431901 260.5
[M+CH3COO]- 886.447551 303.3
[M+Na-2H]- 848.408366 287.3
[M]+ 827.43315142 265.5
[M]- 827.43424858 265.5
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.