CID 5458394

Rhamnolipid 1

Structural Information

Molecular Formula
C32H58O13
SMILES
CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
InChI
InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
InChIKey
FCBUKWWQSZQDDI-SESCQDRSSA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoyloxy]decanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

127
Patents

650.38776 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.39504 261.6
[M+Na]+ 673.37698 258.9
[M+NH4]+ 668.42158 258.3
[M+K]+ 689.35092 257.5
[M-H]- 649.38048 257.1
[M+Na-2H]- 671.36243 261.4
[M]+ 650.38721 259.2
[M]- 650.38831 259.2
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