CID 10308702

Undecylenoyl phenylalanine

Structural Information

Molecular Formula
C20H29NO3
SMILES
C=CCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKey
RTBWWWVNZWFNBV-SFHVURJKSA-N
Compound name
(2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2162
Patents

331.21475 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22203 185.7
[M+Na]+ 354.20397 187.0
[M-H]- 330.20747 185.9
[M+NH4]+ 349.24857 197.9
[M+K]+ 370.17791 182.8
[M+H-H2O]+ 314.21201 177.7
[M+HCOO]- 376.21295 204.3
[M+CH3COO]- 390.22860 212.1
[M+Na-2H]- 352.18942 184.1
[M]+ 331.21420 187.1
[M]- 331.21530 187.1
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