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

1082
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

literature stripe

Patent stripe

patents stripe