CID 9874985

Lucimycin

Structural Information

Molecular Formula
C36H53NO13
SMILES
CCCCC1C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC3C(O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O
InChI
InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)/b6-5+,9-7+,10-8+,14-11+,16-15+/t21-,22?,23?,24?,25?,26?,27?,28?,30?,31+,32-,33+,35+,36?/m1/s1
InChIKey
MUAOHYJGHYFDSA-RFUYTIRJSA-N
Compound name
(8E,14E,16E,18E,20E)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

3093
Patents

707.3517 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.35898 253.4
[M+Na]+ 730.34092 257.9
[M-H]- 706.34442 248.5
[M+NH4]+ 725.38552 253.5
[M+K]+ 746.31486 246.6
[M+H-H2O]+ 690.34896 232.7
[M+HCOO]- 752.34990 255.0
[M+CH3COO]- 766.36555 258.5
[M+Na-2H]- 728.32637 275.5
[M]+ 707.35115 261.7
[M]- 707.35225 261.7
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