CID 9575698

[(2s,3s,4r,6r)-6-[[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-(3-cyclohexylpropoxyimino)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-6-methyl-3-[[(3-nitrophenyl)methylamino]carbamoyloxy]tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C56H93N5O17
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2CCCCC2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)NNCC5=CC(=CC=C5)[N+](=O)[O-])(C)O)C)C)O)(C)O
InChI
InChI=1S/C56H93N5O17/c1-15-43-56(11,67)48(63)34(4)45(59-71-26-20-24-39-21-17-16-18-22-39)32(2)29-54(9,66)49(35(5)46(36(6)51(64)75-43)76-44-30-55(10,70-14)50(37(7)73-44)74-38(8)62)78-52-47(42(60(12)13)27-33(3)72-52)77-53(65)58-57-31-40-23-19-25-41(28-40)61(68)69/h19,23,25,28,32-37,39,42-44,46-50,52,57,63,66-67H,15-18,20-22,24,26-27,29-31H2,1-14H3,(H,58,65)/b59-45+/t32-,33-,34+,35+,36-,37+,42+,43-,44+,46+,47-,48-,49-,50+,52+,54?,55-,56-/m1/s1
InChIKey
QVSQJEIXLDBYFI-VJLFOXMASA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[[(3-nitrophenyl)methylamino]carbamoyloxy]oxan-2-yl]oxy-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

1107.6566 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.6639 336.8
[M+Na]+ 1130.6458 339.2
[M-H]- 1106.6493 338.6
[M+NH4]+ 1125.6904 338.8
[M+K]+ 1146.6198 323.2
[M+H-H2O]+ 1090.6539 319.7
[M+HCOO]- 1152.6548 338.4
[M+CH3COO]- 1166.6705 339.8
[M+Na-2H]- 1128.6313 380.5
[M]+ 1107.6561 363.3
[M]- 1107.6571 363.3
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.