CID 172943705

[(e)-[(2r,3s,4r,5s,7r,9r,10r,11s,12s,13r)-10-[(2s,3r,4s,6r)-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-ylidene]amino] formate

Structural Information

Molecular Formula
C38H68N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC=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)O)C)C)O)(C)O
InChI
InChI=1S/C38H68N2O14/c1-14-26-38(10,47)31(43)21(4)28(39-49-18-41)19(2)16-36(8,46)33(54-35-29(42)25(40(11)12)15-20(3)50-35)22(5)30(23(6)34(45)52-26)53-27-17-37(9,48-13)32(44)24(7)51-27/h18-27,29-33,35,42-44,46-47H,14-17H2,1-13H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
DDKMHMUPBHCKHO-SQYJNGITSA-N
Compound name
[(E)-[(2R,3S,4R,5S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-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-ylidene]amino] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.46704 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.474316 271.9
[M+Na]+ 799.456258 275.4
[M-H]- 775.459764 268.4
[M+NH4]+ 794.500863 271.9
[M+K]+ 815.430198 257.9
[M+H-H2O]+ 759.464300 257.4
[M+HCOO]- 821.465241 273.1
[M+CH3COO]- 835.480891 301.1
[M+Na-2H]- 797.441706 301.9
[M]+ 776.46649142 277.2
[M]- 776.46758858 277.2
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.