CID 10101719

Termitomycesphin b

Structural Information

Molecular Formula
C43H81NO10
SMILES
CCCCCCCCCCCCCCCC[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/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h26,29,34-41,43,45-51H,3-25,27-28,30-32H2,1-2H3,(H,44,52)/b29-26+/t34-,35?,36+,37+,38+,39+,40-,41+,43+/m0/s1
InChIKey
YGHZUFAKQVBOFS-UHOUMNMTSA-N
Compound name
(2R)-N-[(E,2S,3R)-3,8-dihydroxy-9-methylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-2-hydroxyoctadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.58606 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.59334 281.8
[M+Na]+ 794.57528 282.0
[M-H]- 770.57878 276.9
[M+NH4]+ 789.61988 279.3
[M+K]+ 810.54922 285.6
[M+H-H2O]+ 754.58332 278.3
[M+HCOO]- 816.58426 272.2
[M+CH3COO]- 830.59991 288.4
[M+Na-2H]- 792.56073 259.8
[M]+ 771.58551 274.3
[M]- 771.58661 274.3
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.