CID 6450338

Antibiotic c 076a(sub 1b)

Structural Information

Molecular Formula
C48H72O14
SMILES
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@H](C[C@@H]2OC)OC/3C(/C=C/C=C/4\COC5C4(C(C=C(C5OC)C)C(=O)OC6CC(C/C=C3/C)OC7(C6)C=CC(C(O7)C(C)C)C)O)C)C)OC)O
InChI
InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15-,32-14+/t26?,28?,30-,31-,33?,34?,35?,36-,37-,38-,39-,40-,41?,42?,43?,44-,45?,47?,48?/m0/s1
InChIKey
MNRHCELBXZARFX-NBZUUPJPSA-N
Compound name
(10'Z,14'E,16'E)-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

872.4922 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.49948 294.3
[M+Na]+ 895.48142 292.6
[M+NH4]+ 890.52602 292.7
[M+K]+ 911.45536 300.6
[M-H]- 871.48492 287.4
[M+Na-2H]- 893.46687 308.4
[M]+ 872.49165 291.5
[M]- 872.49275 291.5
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.