CID 10395414

Termitomycesphin d

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/C/C=C/C(C)(CCCCCCCCC)O)O)O
InChI
InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-24-29-36(47)41(51)44-34(33-53-42-40(50)39(49)38(48)37(32-45)54-42)35(46)28-25-23-27-31-43(3,52)30-26-22-20-11-9-7-5-2/h25,27-28,31,34-40,42,45-50,52H,4-24,26,29-30,32-33H2,1-3H3,(H,44,51)/b28-25+,31-27+/t34-,35+,36+,37+,38+,39-,40+,42+,43?/m0/s1
InChIKey
QAILYARUQKXWON-FLBUHPAXSA-N
Compound name
(2R)-N-[(2S,3R,4E,7E)-3,9-dihydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,7-dien-2-yl]-2-hydroxyoctadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.58606 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.59334 276.3
[M+Na]+ 794.57528 275.3
[M-H]- 770.57878 271.2
[M+NH4]+ 789.61988 272.2
[M+K]+ 810.54922 279.2
[M+H-H2O]+ 754.58332 270.1
[M+HCOO]- 816.58426 272.6
[M+CH3COO]- 830.59991 286.8
[M+Na-2H]- 792.56073 253.9
[M]+ 771.58551 270.1
[M]- 771.58661 270.1
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.