CID 9575630

[(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] acetate

Structural Information

Molecular Formula
C40H66N2O12
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)C)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/C40H66N2O12/c1-12-31-40(9,48)35(45)25(4)32(41-50-20-16-19-49-29-17-14-13-15-18-29)23(2)22-39(8,47)36(26(5)34(52-28(7)43)27(6)37(46)53-31)54-38-33(44)30(42(10)11)21-24(3)51-38/h13-15,17-18,23-27,30-31,33-36,38,44-45,47-48H,12,16,19-22H2,1-11H3/b41-32+/t23-,24-,25+,26+,27-,30+,31-,33-,34+,35-,36-,38+,39?,40-/m1/s1
InChIKey
UCFWBOPTURGSKZ-KDYOPEBXSA-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.46155 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.46883 283.7
[M+Na]+ 789.45077 288.8
[M-H]- 765.45427 281.6
[M+NH4]+ 784.49537 284.5
[M+K]+ 805.42471 269.8
[M+H-H2O]+ 749.45881 264.4
[M+HCOO]- 811.45975 285.4
[M+CH3COO]- 825.47540 297.2
[M+Na-2H]- 787.43622 311.1
[M]+ 766.46100 295.4
[M]- 766.46210 295.4
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.