CID 6441954

Concanamycin c

Structural Information

Molecular Formula
C45H74O13
SMILES
CCC1C(C(C/C(=C\C=C/C(C(OC(=O)/C(=C\C(=C/C(C1O)C)\C)/OC)C(C)C(C(C)C2(CC(C(C(O2)/C=C/C)C)O[C@@H]3C[C@H]([C@@H]([C@H](O3)C)O)O)O)O)OC)/C)C)O
InChI
InChI=1S/C45H74O13/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(52,58-34)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15-,24-17-,25-20-,36-21+/t26?,27?,28?,29?,30?,31-,32?,33-,34?,35?,37?,38-,39?,40?,41?,42-,43?,45?/m1/s1
InChIKey
XKYYLWWOGLVPOR-MRFBZEJSSA-N
Compound name
(3E,5Z,13Z,15Z)-18-[4-[4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

102
Patents

822.51294 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.52022 286.4
[M+Na]+ 845.50216 285.7
[M+NH4]+ 840.54676 285.8
[M+K]+ 861.47610 289.1
[M-H]- 821.50566 279.4
[M+Na-2H]- 843.48761 304.5
[M]+ 822.51239 284.4
[M]- 822.51349 284.4
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.