CID 6438330

Manumycin a

Structural Information

Molecular Formula
C31H38N2O7
SMILES
CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O
InChI
InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1
InChIKey
TWWQHCKLTXDWBD-MVTGTTCWSA-N
Compound name
(2E,4E,6R)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

165
References

1130
Patents

550.2679 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.27518 226.4
[M+Na]+ 573.25712 228.7
[M-H]- 549.26062 230.4
[M+NH4]+ 568.30172 228.2
[M+K]+ 589.23106 222.2
[M+H-H2O]+ 533.26516 222.2
[M+HCOO]- 595.26610 236.8
[M+CH3COO]- 609.28175 254.2
[M+Na-2H]- 571.24257 218.7
[M]+ 550.26735 230.6
[M]- 550.26845 230.6
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.