CID 9575647

[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] 2-(1h-pyrrol-2-yl)acetate

Structural Information

Molecular Formula
C44H69N3O12
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCOC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC3=CC=CN3)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C44H69N3O12/c1-11-34-44(8,53)39(50)28(4)36(46-55-22-16-21-54-32-18-13-12-14-19-32)26(2)25-43(7,52)40(59-42-37(49)33(47(9)10)23-27(3)56-42)29(5)38(30(6)41(51)57-34)58-35(48)24-31-17-15-20-45-31/h12-15,17-20,26-30,33-34,37-40,42,45,49-50,52-53H,11,16,21-25H2,1-10H3/b46-36+/t26-,27-,28+,29+,30-,33+,34-,37-,38+,39-,40-,42+,43?,44-/m1/s1
InChIKey
GZCTXWWMBDPYNW-BCRVWNHMSA-N
Compound name
[(3R,4S,5S,6R,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-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] 2-(1H-pyrrol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.4881 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.49538 292.2
[M+Na]+ 854.47732 298.1
[M-H]- 830.48082 290.5
[M+NH4]+ 849.52192 293.3
[M+K]+ 870.45126 282.0
[M+H-H2O]+ 814.48536 270.9
[M+HCOO]- 876.48630 293.9
[M+CH3COO]- 890.50195 304.7
[M+Na-2H]- 852.46277 313.8
[M]+ 831.48755 305.2
[M]- 831.48865 305.2
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.