CID 9575632

[(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] butanoate

Structural Information

Molecular Formula
C42H70N2O12
SMILES
CCCC(=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/C42H70N2O12/c1-12-18-33(45)55-36-28(6)38(56-40-35(46)31(44(10)11)23-26(4)53-40)41(8,49)24-25(3)34(43-52-22-17-21-51-30-19-15-14-16-20-30)27(5)37(47)42(9,50)32(13-2)54-39(48)29(36)7/h14-16,19-20,25-29,31-32,35-38,40,46-47,49-50H,12-13,17-18,21-24H2,1-11H3/b43-34+/t25-,26-,27+,28+,29-,31+,32-,35-,36+,37-,38-,40+,41?,42-/m1/s1
InChIKey
FZLVVSJPHKLDAP-XHCSNBCESA-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] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.49286 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.50014 288.8
[M+Na]+ 817.48208 294.0
[M-H]- 793.48558 286.7
[M+NH4]+ 812.52668 289.5
[M+K]+ 833.45602 274.7
[M+H-H2O]+ 777.49012 269.3
[M+HCOO]- 839.49106 290.4
[M+CH3COO]- 853.50671 302.4
[M+Na-2H]- 815.46753 316.4
[M]+ 794.49231 300.6
[M]- 794.49341 300.6
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.