CID 172943716

(3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(hydroxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C38H70N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCO)/[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/C38H70N2O14/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/h19-27,29-33,35,41-44,46-47H,14-18H2,1-13H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
DWMXQPCZVAEGBI-SQYJNGITSA-N
Compound name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(hydroxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.4827 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.489976 272.6
[M+Na]+ 801.471918 276.1
[M-H]- 777.475424 268.8
[M+NH4]+ 796.516523 272.6
[M+K]+ 817.445858 259.3
[M+H-H2O]+ 761.479960 258.2
[M+HCOO]- 823.480901 273.8
[M+CH3COO]- 837.496551 277.0
[M+Na-2H]- 799.457366 302.8
[M]+ 778.48215142 277.7
[M]- 778.48324858 277.7
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.