CID 129628080

Hydroxycapryloyl phytosphingosine

Structural Information

Molecular Formula
C26H53NO5
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](C(C(=O)CCCCCCCO)O)N)O)O
InChI
InChI=1S/C26H53NO5/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22(29)25(31)24(27)26(32)23(30)20-17-14-12-15-18-21-28/h22,24-26,28-29,31-32H,2-21,27H2,1H3/t22-,24-,25-,26?/m1/s1
InChIKey
YAUUWZLHTSKYOT-HLGCDXFVSA-N
Compound name
(10R,11S,12R)-10-amino-1,9,11,12-tetrahydroxyhexacosan-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

459.39236 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.39964 223.4
[M+Na]+ 482.38158 227.5
[M-H]- 458.38508 215.4
[M+NH4]+ 477.42618 219.3
[M+K]+ 498.35552 225.6
[M+H-H2O]+ 442.38962 220.4
[M+HCOO]- 504.39056 215.3
[M+CH3COO]- 518.40621 234.4
[M+Na-2H]- 480.36703 209.0
[M]+ 459.39181 216.2
[M]- 459.39291 216.2
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

patents stripe