CID 9575654

(2s,3s,4r,6r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-(azadodecyloxymethylene)-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy}-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl acetate

Structural Information

Molecular Formula
C51H94N2O14
SMILES
CCCCCCCCCCCCO/N=C/1\[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C
InChI
InChI=1S/C51H94N2O14/c1-16-18-19-20-21-22-23-24-25-26-27-61-52-41-31(3)29-49(10,58)45(67-48-42(55)38(53(13)14)28-32(4)62-48)34(6)43(35(7)47(57)65-39(17-2)51(12,59)44(56)33(41)5)66-40-30-50(11,60-15)46(36(8)63-40)64-37(9)54/h31-36,38-40,42-46,48,55-56,58-59H,16-30H2,1-15H3/b52-41+/t31-,32-,33+,34+,35-,36+,38+,39-,40+,42-,43+,44-,45-,46+,48+,49?,50-,51-/m1/s1
InChIKey
XPUHGXXZKGQLTM-ZEXZXVRUSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-dodecoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.67053 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.67781 304.9
[M+Na]+ 981.65975 308.6
[M-H]- 957.66325 302.7
[M+NH4]+ 976.70435 305.1
[M+K]+ 997.63369 288.4
[M+H-H2O]+ 941.66779 289.4
[M+HCOO]- 1003.6687 305.6
[M+CH3COO]- 1017.6844 334.6
[M+Na-2H]- 979.64520 336.8
[M]+ 958.66998 313.0
[M]- 958.67108 313.0
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.