CID 440123

Oleandomycin 2'-o-phosphate(1-)

Structural Information

Molecular Formula
C35H62NO15P
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)(O)O)N(C)C
InChI
InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1
InChIKey
XGECXLDCKVMKRN-KPBLUZLMSA-N
Compound name
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-6-yl]oxy]-6-methyloxan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

767.3857 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.39298 266.6
[M+Na]+ 790.37492 271.3
[M-H]- 766.37842 264.4
[M+NH4]+ 785.41952 267.1
[M+K]+ 806.34886 256.3
[M+H-H2O]+ 750.38296 252.0
[M+HCOO]- 812.38390 268.5
[M+CH3COO]- 826.39955 295.2
[M+Na-2H]- 788.36037 292.2
[M]+ 767.38515 267.6
[M]- 767.38625 267.6
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

patents stripe