CID 9575629

(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-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-(3-phenoxypropoxyimino)-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C38H64N2O11
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)O)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/C38H64N2O11/c1-11-29-38(8,46)33(43)24(4)30(39-48-19-15-18-47-27-16-13-12-14-17-27)22(2)21-37(7,45)34(25(5)31(41)26(6)35(44)50-29)51-36-32(42)28(40(9)10)20-23(3)49-36/h12-14,16-17,22-26,28-29,31-34,36,41-43,45-46H,11,15,18-21H2,1-10H3/b39-30+/t22-,23-,24+,25+,26-,28+,29-,31+,32-,33-,34-,36+,37?,38-/m1/s1
InChIKey
SOHHLENTSKNXTB-JXGNCPQDSA-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-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-10-(3-phenoxypropoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.451 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.45828 276.8
[M+Na]+ 747.44022 282.4
[M-H]- 723.44372 273.5
[M+NH4]+ 742.48482 277.4
[M+K]+ 763.41416 264.5
[M+H-H2O]+ 707.44826 257.7
[M+HCOO]- 769.44920 278.5
[M+CH3COO]- 783.46485 288.0
[M+Na-2H]- 745.42567 303.7
[M]+ 724.45045 287.0
[M]- 724.45155 287.0
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.