CID 6450911

20-dihydro-20-o-phenyl macrocin

Structural Information

Molecular Formula
C52H83NO17
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CCOC4=CC=CC=C4)C)\C)COC5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)OC
InChI
InChI=1S/C52H83NO17/c1-13-39-35(27-64-51-48(62-12)47(61-11)43(57)31(5)66-51)23-28(2)19-20-37(54)29(3)24-34(21-22-63-36-17-15-14-16-18-36)45(30(4)38(55)25-40(56)68-39)70-50-44(58)42(53(9)10)46(32(6)67-50)69-41-26-52(8,60)49(59)33(7)65-41/h14-20,23,29-35,38-39,41-51,55,57-60H,13,21-22,24-27H2,1-12H3/b20-19+,28-23+/t29-,30+,31-,32-,33+,34+,35-,38-,39-,41+,42-,43-,44-,45-,46+,47-,48-,49+,50+,51?,52-/m1/s1
InChIKey
XCXVEDQZWPFTRN-PBKRHZJDSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5R,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-(2-phenoxyethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

993.5661 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.57338 325.5
[M+Na]+ 1016.5553 329.8
[M-H]- 992.55882 323.2
[M+NH4]+ 1011.5999 326.1
[M+K]+ 1032.5293 312.5
[M+H-H2O]+ 976.56336 310.2
[M+HCOO]- 1038.5643 326.1
[M+CH3COO]- 1052.5800 328.1
[M+Na-2H]- 1014.5408 353.8
[M]+ 993.56555 336.6
[M]- 993.56665 336.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.