CID 25058164

13-sophorosyloxydocosanoic acid

Structural Information

Molecular Formula
C34H64O13
SMILES
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1
InChIKey
OAKLJPBSRRDONB-FCILMWLFSA-N
Compound name
13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

680.4347 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.44198 259.5
[M+Na]+ 703.42392 257.3
[M-H]- 679.42742 254.3
[M+NH4]+ 698.46852 253.1
[M+K]+ 719.39786 255.7
[M+H-H2O]+ 663.43196 257.8
[M+HCOO]- 725.43290 271.7
[M+CH3COO]- 739.44855 267.6
[M+Na-2H]- 701.40937 276.8
[M]+ 680.43415 253.4
[M]- 680.43525 253.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe