CID 71255004

Schembl14691627

Structural Information

Molecular Formula
C26H46O11
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O[C@@H]2C[C@H]([C@@H](O[C@H]2C)O[C@H](C)CCCCC(=O)O)O)O)O
InChI
InChI=1S/C26H46O11/c1-15(9-5-7-11-23(30)31)34-26-21(29)14-22(18(4)36-26)37-24(32)12-8-6-10-16(2)33-25-20(28)13-19(27)17(3)35-25/h15-22,25-29H,5-14H2,1-4H3,(H,30,31)/t15-,16-,17+,18+,19-,20-,21-,22-,25-,26-/m1/s1
InChIKey
ROTVIEONMDYDGI-IHNDJESHSA-N
Compound name
(6R)-6-[(2R,3R,5R,6S)-5-[(6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

534.304 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.31128 228.1
[M+Na]+ 557.29322 225.1
[M-H]- 533.29672 227.8
[M+NH4]+ 552.33782 227.6
[M+K]+ 573.26716 227.6
[M+H-H2O]+ 517.30126 220.0
[M+HCOO]- 579.30220 230.2
[M+CH3COO]- 593.31785 245.4
[M+Na-2H]- 555.27867 217.9
[M]+ 534.30345 231.6
[M]- 534.30455 231.6
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