CID 9575639

[(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-phenylacetate

Structural Information

Molecular Formula
C46H70N2O12
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)CC3=CC=CC=C3)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C46H70N2O12/c1-11-36-46(8,54)41(51)30(4)38(47-56-24-18-23-55-34-21-16-13-17-22-34)28(2)27-45(7,53)42(60-44-39(50)35(48(9)10)25-29(3)57-44)31(5)40(32(6)43(52)58-36)59-37(49)26-33-19-14-12-15-20-33/h12-17,19-22,28-32,35-36,39-42,44,50-51,53-54H,11,18,23-27H2,1-10H3/b47-38+/t28-,29-,30+,31+,32-,35+,36-,39-,40+,41-,42-,44+,45?,46-/m1/s1
InChIKey
SZEVFIVARTUSQN-BOOPGIQHSA-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-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.49286 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.50014 301.4
[M+Na]+ 865.48208 307.8
[M-H]- 841.48558 300.4
[M+NH4]+ 860.52668 302.8
[M+K]+ 881.45602 287.7
[M+H-H2O]+ 825.49012 280.3
[M+HCOO]- 887.49106 303.3
[M+CH3COO]- 901.50671 309.5
[M+Na-2H]- 863.46753 328.4
[M]+ 842.49231 317.6
[M]- 842.49341 317.6
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.