CID 170456239

[(2s,3r,4s,6r)-4-(dimethylamino)-2-[[(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-2-ethyl-3,4,10-trihydroxy-13-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] hydrogen sulfate

Structural Information

Molecular Formula
C38H72N2O15S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[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)C)O)(C)O
InChI
InChI=1S/C38H72N2O15S/c1-15-27-38(10,45)31(41)24(6)40(13)19-20(2)17-36(8,44)33(54-35-30(55-56(46,47)48)26(39(11)12)16-21(3)50-35)22(4)29(23(5)34(43)52-27)53-28-18-37(9,49-14)32(42)25(7)51-28/h20-33,35,41-42,44-45H,15-19H2,1-14H3,(H,46,47,48)/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
YNALTJSDIJNWHS-GUWUEPHNSA-N
Compound name
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.46533 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.472606 258.3
[M+Na]+ 851.454548 263.9
[M-H]- 827.458054 254.9
[M+NH4]+ 846.499153 258.9
[M+K]+ 867.428488 242.7
[M+H-H2O]+ 811.462590 244.4
[M+HCOO]- 873.463531 260.4
[M+CH3COO]- 887.479181 264.0
[M+Na-2H]- 849.439996 285.5
[M]+ 828.46478142 265.6
[M]- 828.46587858 265.6
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.