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]+ 362.26898 196.6
[M+Na]+ 384.25092 196.4
[M-H]- 360.25442 196.4
[M+NH4]+ 379.29552 207.5
[M+K]+ 400.22486 192.9
[M+H-H2O]+ 344.25896 188.2
[M+HCOO]- 406.25990 213.2
[M+CH3COO]- 420.27555 219.7
[M+Na-2H]- 382.23637 192.6
[M]+ 361.26115 198.7
[M]- 361.26225 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.