CID 87309735

Schembl1906614

Structural Information

Molecular Formula
C16H30O10
SMILES
C(CCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO)CC(=O)O
InChI
InChI=1S/C16H30O10/c17-5-15(6-18,7-19)10-25-11-16(8-20,9-21)12-26-14(24)4-2-1-3-13(22)23/h17-21H,1-12H2,(H,22,23)
InChIKey
NDEUMYVIGDLDIB-UHFFFAOYSA-N
Compound name
6-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

382.1839 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.191176 184.2
[M+Na]+ 405.173118 183.3
[M-H]- 381.176624 181.9
[M+NH4]+ 400.217723 180.2
[M+K]+ 421.147058 179.1
[M+H-H2O]+ 365.181160 180.5
[M+HCOO]- 427.182101 189.6
[M+CH3COO]- 441.197751 204.1
[M+Na-2H]- 403.158566 171.6
[M]+ 382.18335142 182.1
[M]- 382.18444858 182.1
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