CID 132582908

Bartoloside e

Structural Information

Molecular Formula
C34H58Cl2O6
SMILES
CCCCCCC(CCCCCC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCCC(CCCC)Cl)O)Cl
InChI
InChI=1S/C34H58Cl2O6/c1-3-5-7-12-18-27(36)20-14-10-15-21-28-29(37)22-25(16-11-8-9-13-19-26(35)17-6-4-2)23-31(28)42-34-33(40)32(39)30(38)24-41-34/h22-23,26-27,30,32-34,37-40H,3-21,24H2,1-2H3/t26?,27?,30-,32+,33-,34+/m1/s1
InChIKey
NYUHMGANIQYFOK-ANHKVXBOSA-N
Compound name
(2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-5-(7-chloroundecyl)-3-hydroxyphenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.361 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.36828 257.4
[M+Na]+ 655.35022 256.0
[M-H]- 631.35372 255.7
[M+NH4]+ 650.39482 257.0
[M+K]+ 671.32416 248.9
[M+H-H2O]+ 615.35826 250.0
[M+HCOO]- 677.35920 253.9
[M+CH3COO]- 691.37485 260.4
[M+Na-2H]- 653.33567 245.0
[M]+ 632.36045 266.0
[M]- 632.36155 266.0
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.