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

1
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

patents stripe