CID 475403

N-octylaminolactinol & octanoic acid

Structural Information

Molecular Formula
C20H41NO10
SMILES
CCCCCCCCNCC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
InChI
InChI=1S/C20H41NO10/c1-2-3-4-5-6-7-8-21-9-12(24)15(26)19(13(25)10-22)31-20-18(29)17(28)16(27)14(11-23)30-20/h12-29H,2-11H2,1H3
InChIKey
GOMUIIUYLTYPFE-UHFFFAOYSA-N
Compound name
6-(octylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.27304 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.28032 208.2
[M+Na]+ 478.26226 204.5
[M-H]- 454.26576 199.2
[M+NH4]+ 473.30686 208.1
[M+K]+ 494.23620 204.7
[M+H-H2O]+ 438.27030 200.6
[M+HCOO]- 500.27124 216.6
[M+CH3COO]- 514.28689 224.8
[M+Na-2H]- 476.24771 199.2
[M]+ 455.27249 206.4
[M]- 455.27359 206.4
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

No patent data available for this compound.