CID 6440685

Concanamycin b

Structural Information

Molecular Formula
C45H73NO14
SMILES
C/C=C/[C@@H]1[C@H]([C@@H](C[C@@](O1)([C@@H](C)[C@@H]([C@H](C)[C@@H]2[C@H](/C=C/C=C(/C[C@H]([C@@H]([C@@H]([C@@H]([C@@H](/C=C(/C=C(/C(=O)O2)\OC)\C)C)O)C)O)C)\C)OC)O)O)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)C
InChI
InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52)/b15-13+,17-14+,23-16+,24-19+,35-20-/t25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,36-,37+,38+,39-,40-,41-,42-,45-/m1/s1
InChIKey
AQXXGIBOZQZSAT-XDUMZDCNSA-N
Compound name
[(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

46
Patents

851.5031 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.51038 298.9
[M+Na]+ 874.49232 302.9
[M-H]- 850.49582 298.4
[M+NH4]+ 869.53692 299.9
[M+K]+ 890.46626 285.3
[M+H-H2O]+ 834.50036 279.4
[M+HCOO]- 896.50130 300.4
[M+CH3COO]- 910.51695 303.0
[M+Na-2H]- 872.47777 327.1
[M]+ 851.50255 314.0
[M]- 851.50365 314.0
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