CID 131769961

Descladinose roxithromycin

Structural Information

Molecular Formula
C33H62N2O12
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2C(C(C[C@H](O2)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23?,24-,26+,27?,28-,29-,31+,32-,33-/m1/s1
InChIKey
BNZRPTCUAOMSSH-LKPWEDHSSA-N
Compound name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.4303 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.43758 253.1
[M+Na]+ 701.41952 251.3
[M+NH4]+ 696.46412 251.7
[M+K]+ 717.39346 253.3
[M-H]- 677.42302 244.6
[M+Na-2H]- 699.40497 268.5
[M]+ 678.42975 250.0
[M]- 678.43085 250.0
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.