CID 10078761

Termitomycesphin e

Structural Information

Molecular Formula
C41H79NO10
SMILES
CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCC(C(C)CCCCCCCCC)O)O)O
InChI
InChI=1S/C41H79NO10/c1-4-6-8-10-12-13-14-15-16-18-20-22-28-35(46)40(50)42-32(30-51-41-39(49)38(48)37(47)36(29-43)52-41)34(45)27-24-23-26-33(44)31(3)25-21-19-17-11-9-7-5-2/h24,27,31-39,41,43-49H,4-23,25-26,28-30H2,1-3H3,(H,42,50)/b27-24+/t31?,32-,33?,34+,35+,36+,37+,38-,39+,41+/m0/s1
InChIKey
XDZZMBPLVSZPPN-KQYYMOEVSA-N
Compound name
(2R)-N-[(E,2S,3R)-3,8-dihydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

745.5704 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.57768 278.9
[M+Na]+ 768.55962 278.9
[M-H]- 744.56312 274.1
[M+NH4]+ 763.60422 276.2
[M+K]+ 784.53356 282.1
[M+H-H2O]+ 728.56766 275.6
[M+HCOO]- 790.56860 269.4
[M+CH3COO]- 804.58425 283.6
[M+Na-2H]- 766.54507 257.2
[M]+ 745.56985 271.3
[M]- 745.57095 271.3
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.