CID 512866

Deoxyerythromycin b

Structural Information

Molecular Formula
C37H67NO11
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)C)C)O)C
InChI
InChI=1S/C37H67NO11/c1-14-27-21(5)30(40)22(6)29(39)18(2)15-19(3)32(49-36-31(41)26(38(11)12)16-20(4)45-36)23(7)33(24(8)35(43)47-27)48-28-17-37(10,44-13)34(42)25(9)46-28/h18-28,30-34,36,40-42H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23-,24-,25+,26+,27-,28+,30+,31-,32+,33+,34+,36+,37-/m1/s1
InChIKey
CCJRKCZGYOWSLF-QOSLQGEGSA-N
Compound name
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.47144 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.47872 278.7
[M+Na]+ 724.46066 282.6
[M-H]- 700.46416 274.3
[M+NH4]+ 719.50526 278.6
[M+K]+ 740.43460 266.0
[M+H-H2O]+ 684.46870 263.5
[M+HCOO]- 746.46964 279.8
[M+CH3COO]- 760.48529 289.1
[M+Na-2H]- 722.44611 305.6
[M]+ 701.47089 284.6
[M]- 701.47199 284.6
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

No patent data available for this compound.