CID 54372927

Schembl3211955

Structural Information

Molecular Formula
C21H42N2O4
SMILES
CCCCCCCCCCCCCC(CC(=O)N[C@@H](CCCN)C(=O)O)O
InChI
InChI=1S/C21H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(24)17-20(25)23-19(21(26)27)15-13-16-22/h18-19,24H,2-17,22H2,1H3,(H,23,25)(H,26,27)/t18?,19-/m0/s1
InChIKey
UUMBWNXCQGDFKZ-GGYWPGCISA-N
Compound name
(2S)-5-amino-2-(3-hydroxyhexadecanoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

386.31445 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.32173 205.0
[M+Na]+ 409.30367 202.7
[M-H]- 385.30717 199.1
[M+NH4]+ 404.34827 209.3
[M+K]+ 425.27761 199.7
[M+H-H2O]+ 369.31171 196.8
[M+HCOO]- 431.31265 210.0
[M+CH3COO]- 445.32830 225.5
[M+Na-2H]- 407.28912 197.7
[M]+ 386.31390 206.9
[M]- 386.31500 206.9
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