CID 83949

Anhydroerythromycin a

Structural Information

Molecular Formula
C37H65NO12
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)C)C)C)O)C
InChI
InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-,37+/m1/s1
InChIKey
YKAVHPRGGAUFDN-JTQLBUQXSA-N
Compound name
(1S,2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

294
Patents

715.4507 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.457976 255.1
[M+Na]+ 738.439918 257.4
[M-H]- 714.443424 253.2
[M+NH4]+ 733.484523 256.0
[M+K]+ 754.413858 251.2
[M+H-H2O]+ 698.447960 247.1
[M+HCOO]- 760.448901 257.5
[M+CH3COO]- 774.464551 261.0
[M+Na-2H]- 736.425366 276.9
[M]+ 715.45015142 259.3
[M]- 715.45124858 259.3
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

patents stripe