CID 172407967

N-(11-methyldodecanoyl)-l-phenylalanine

Structural Information

Molecular Formula
C22H35NO3
SMILES
CC(C)CCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C22H35NO3/c1-18(2)13-9-6-4-3-5-7-12-16-21(24)23-20(22(25)26)17-19-14-10-8-11-15-19/h8,10-11,14-15,18,20H,3-7,9,12-13,16-17H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKey
ULHFKLINEBHBJT-FQEVSTJZSA-N
Compound name
(2S)-2-(11-methyldodecanoylamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2617 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.268976 196.6
[M+Na]+ 384.250918 196.4
[M-H]- 360.254424 196.4
[M+NH4]+ 379.295523 207.5
[M+K]+ 400.224858 192.9
[M+H-H2O]+ 344.258960 188.2
[M+HCOO]- 406.259901 213.2
[M+CH3COO]- 420.275551 219.7
[M+Na-2H]- 382.236366 192.6
[M]+ 361.26115142 198.7
[M]- 361.26224858 198.7
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

No patent data available for this compound.