CID 10327690

Termitomycesphin c

Structural Information

Molecular Formula
C41H77NO10
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/C/C=C/C(C)(CCCCCCCCC)O)O)O
InChI
InChI=1S/C41H77NO10/c1-4-6-8-10-12-13-14-15-16-17-19-22-27-34(45)39(49)42-32(31-51-40-38(48)37(47)36(46)35(30-43)52-40)33(44)26-23-21-25-29-41(3,50)28-24-20-18-11-9-7-5-2/h23,25-26,29,32-38,40,43-48,50H,4-22,24,27-28,30-31H2,1-3H3,(H,42,49)/b26-23+,29-25+/t32-,33+,34+,35+,36+,37-,38+,40+,41?/m0/s1
InChIKey
HHXPTAVGZWZRFI-PEZKSORNSA-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-hydroxyhexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.55475 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.56203 270.1
[M+Na]+ 766.54397 269.5
[M-H]- 742.54747 265.8
[M+NH4]+ 761.58857 266.1
[M+K]+ 782.51791 272.5
[M+H-H2O]+ 726.55201 264.1
[M+HCOO]- 788.55295 267.2
[M+CH3COO]- 802.56860 281.6
[M+Na-2H]- 764.52942 248.5
[M]+ 743.55420 263.7
[M]- 743.55530 263.7
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

No patent data available for this compound.