CID 57355502

42926-22-7

Structural Information

Molecular Formula
C17H31NO5
SMILES
CCCCCCCCCCCC(=O)OC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20/h14H,2-13,18H2,1H3,(H,19,20)/t14-/m0/s1
InChIKey
KZRXPHCVIMWWDS-AWEZNQCLSA-N
Compound name
(4S)-4-amino-5-dodecanoyloxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10190
Patents

329.2202 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.22748 185.4
[M+Na]+ 352.20942 186.5
[M-H]- 328.21292 181.8
[M+NH4]+ 347.25402 197.6
[M+K]+ 368.18336 185.0
[M+H-H2O]+ 312.21746 178.2
[M+HCOO]- 374.21840 202.2
[M+CH3COO]- 388.23405 211.4
[M+Na-2H]- 350.19487 180.4
[M]+ 329.21965 189.3
[M]- 329.22075 189.3
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