CID 9575634

[(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] pentanoate

Structural Information

Molecular Formula
C43H72N2O12
SMILES
CCCCC(=O)O[C@H]1[C@@H]([C@H](C(C[C@H](/C(=N\OCCCOC2=CC=CC=C2)/[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)O)C)C)(C)O)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C
InChI
InChI=1S/C43H72N2O12/c1-12-14-21-34(46)56-37-29(6)39(57-41-36(47)32(45(10)11)24-27(4)54-41)42(8,50)25-26(3)35(44-53-23-18-22-52-31-19-16-15-17-20-31)28(5)38(48)43(9,51)33(13-2)55-40(49)30(37)7/h15-17,19-20,26-30,32-33,36-39,41,47-48,50-51H,12-14,18,21-25H2,1-11H3/b44-35+/t26-,27-,28+,29+,30-,32+,33-,36-,37+,38-,39-,41+,42?,43-/m1/s1
InChIKey
VTNZSMXAYIKLTJ-DZDZDMTRSA-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] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.50854 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.51582 291.4
[M+Na]+ 831.49776 296.5
[M-H]- 807.50126 289.3
[M+NH4]+ 826.54236 292.1
[M+K]+ 847.47170 277.1
[M+H-H2O]+ 791.50580 271.8
[M+HCOO]- 853.50674 292.8
[M+CH3COO]- 867.52239 304.9
[M+Na-2H]- 829.48321 319.0
[M]+ 808.50799 303.2
[M]- 808.50909 303.2
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.