CID 3990

Lysyl-tyrosyl-lysine acetate

Structural Information

Molecular Formula
C21H35N5O5
SMILES
C1=CC(=CC=C1CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N)O
InChI
InChI=1S/C21H35N5O5/c22-11-3-1-5-16(24)19(28)26-18(13-14-7-9-15(27)10-8-14)20(29)25-17(21(30)31)6-2-4-12-23/h7-10,16-18,27H,1-6,11-13,22-24H2,(H,25,29)(H,26,28)(H,30,31)
InChIKey
WINFHLHJTRGLCV-UHFFFAOYSA-N
Compound name
6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

437.26382 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.27110 206.8
[M+Na]+ 460.25304 203.5
[M-H]- 436.25654 204.3
[M+NH4]+ 455.29764 211.5
[M+K]+ 476.22698 202.6
[M+H-H2O]+ 420.26108 197.0
[M+HCOO]- 482.26202 223.1
[M+CH3COO]- 496.27767 241.5
[M+Na-2H]- 458.23849 199.1
[M]+ 437.26327 201.7
[M]- 437.26437 201.7
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