CID 11223678

Palmitoyl arginine

Structural Information

Molecular Formula
C22H44N4O3
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
InChIKey
DENIQPHQUIGDJZ-IBGZPJMESA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

79
Patents

412.34134 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34862 210.5
[M+Na]+ 435.33056 207.4
[M-H]- 411.33406 206.8
[M+NH4]+ 430.37516 222.0
[M+K]+ 451.30450 204.9
[M+H-H2O]+ 395.33860 201.0
[M+HCOO]- 457.33954 220.4
[M+CH3COO]- 471.35519 239.7
[M+Na-2H]- 433.31601 203.5
[M]+ 412.34079 211.7
[M]- 412.34189 211.7
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

patents stripe