CID 9575622

(2s,3s,4r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-[aza(3-phenoxypropoxy)methylene]-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy}-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl tridecanoate

Structural Information

Molecular Formula
C59H102N2O15
SMILES
CCCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC(C[C@@]1(C)OC)O[C@H]2[C@@H]([C@H](C(C[C@H](/C(=N\OCCCOC3=CC=CC=C3)/[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]2C)CC)(C)O)O)C)C)(C)O)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C
InChI
InChI=1S/C59H102N2O15/c1-15-17-18-19-20-21-22-23-24-28-32-47(62)74-54-43(8)72-48(37-58(54,10)68-14)75-51-41(6)53(76-56-50(63)45(61(12)13)35-39(4)71-56)57(9,66)36-38(3)49(60-70-34-29-33-69-44-30-26-25-27-31-44)40(5)52(64)59(11,67)46(16-2)73-55(65)42(51)7/h25-27,30-31,38-43,45-46,48,50-54,56,63-64,66-67H,15-24,28-29,32-37H2,1-14H3/b60-49+/t38-,39-,40+,41+,42-,43+,45+,46-,48?,50-,51+,52-,53-,54+,56+,57?,58-,59-/m1/s1
InChIKey
YAGXYXQIWAZODQ-DQIMIHPESA-N
Compound name
[(2S,3S,4R)-6-[[(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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1078.728 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.7353 330.0
[M+Na]+ 1101.7172 334.7
[M-H]- 1077.7207 328.9
[M+NH4]+ 1096.7618 330.7
[M+K]+ 1117.6912 313.1
[M+H-H2O]+ 1061.7253 312.6
[M+HCOO]- 1123.7262 330.6
[M+CH3COO]- 1137.7419 332.5
[M+Na-2H]- 1099.7027 361.6
[M]+ 1078.7275 341.7
[M]- 1078.7285 341.7
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.