CID 24721110

Tylosin, (2r,3r)-2,3-dihydroxybutanedioate (salt)

Structural Information

Molecular Formula
C45H75NO17
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)C=O)C)/C)CO[C@@H]4[C@H]([C@H]([C@H]([C@@H](O4)C)O)OC)OC
InChI
InChI=1S/C45H75NO17/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3/b15-14+,22-16-/t23-,24-,25+,26-,27+,28-,29-,31+,32+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-/m1/s1
InChIKey
IJSLZSHVFHWICY-BMKBQHRSSA-N
Compound name
(4S,5R,6R,7S,9R,11E,13Z,15R,16S)-6-[(2R,3R,4R,5S,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-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.5035 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.51078 299.5
[M+Na]+ 924.49272 297.7
[M+NH4]+ 919.53732 298.4
[M+K]+ 940.46666 302.9
[M-H]- 900.49622 292.2
[M+Na-2H]- 922.47817 319.6
[M]+ 901.50295 297.2
[M]- 901.50405 297.2
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.