CID 6426640

Anhydroerythromycin

Structural Information

Molecular Formula
C37H65NO12
SMILES
CC[C@@H]1C2([C@@H]([C@H](C3(O2)[C@@H](CC(O3)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(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-NENNNXMJSA-N
Compound name
(2R,3R,5R,8R,9S,10S,11R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-(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
2
Annotation Hits

6
References

224
Patents

715.4507 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.45798 255.1
[M+Na]+ 738.43992 257.4
[M-H]- 714.44342 253.2
[M+NH4]+ 733.48452 256.0
[M+K]+ 754.41386 251.2
[M+H-H2O]+ 698.44796 247.1
[M+HCOO]- 760.44890 257.5
[M+CH3COO]- 774.46455 261.0
[M+Na-2H]- 736.42537 276.9
[M]+ 715.45015 259.3
[M]- 715.45125 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.