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

2
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 261.8
[M+Na]+ 701.41952 265.7
[M-H]- 677.42302 257.4
[M+NH4]+ 696.46412 261.6
[M+K]+ 717.39346 249.1
[M+H-H2O]+ 661.42756 244.7
[M+HCOO]- 723.42850 263.0
[M+CH3COO]- 737.44415 279.9
[M+Na-2H]- 699.40497 288.8
[M]+ 678.42975 266.4
[M]- 678.43085 266.4
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