CID 9575633

[(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-methylpropanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.49286 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.50014 289.3
[M+Na]+ 817.48208 294.3
[M-H]- 793.48558 288.1
[M+NH4]+ 812.52668 290.3
[M+K]+ 833.45602 274.8
[M+H-H2O]+ 777.49012 269.6
[M+HCOO]- 839.49106 291.1
[M+CH3COO]- 853.50671 303.3
[M+Na-2H]- 815.46753 317.7
[M]+ 794.49231 303.2
[M]- 794.49341 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.