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

0
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 291.8
[M+Na]+ 845.50216 296.9
[M-H]- 821.50566 290.4
[M+NH4]+ 840.54676 292.7
[M+K]+ 861.47610 278.2
[M+H-H2O]+ 805.51020 272.8
[M+HCOO]- 867.51114 293.5
[M+CH3COO]- 881.52679 298.3
[M+Na-2H]- 843.48761 318.1
[M]+ 822.51239 304.5
[M]- 822.51349 304.5
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.