CID 485278

Ac-tyr-glu-leu-oh

Structural Information

Molecular Formula
C22H31N3O8
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C22H31N3O8/c1-12(2)10-18(22(32)33)25-20(30)16(8-9-19(28)29)24-21(31)17(23-13(3)26)11-14-4-6-15(27)7-5-14/h4-7,12,16-18,27H,8-11H2,1-3H3,(H,23,26)(H,24,31)(H,25,30)(H,28,29)(H,32,33)/t16-,17-,18-/m0/s1
InChIKey
XDOWHWGTLJEAQU-BZSNNMDCSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.21112 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.21840 210.0
[M+Na]+ 488.20034 207.0
[M-H]- 464.20384 207.7
[M+NH4]+ 483.24494 211.2
[M+K]+ 504.17428 208.4
[M+H-H2O]+ 448.20838 201.6
[M+HCOO]- 510.20932 195.6
[M+CH3COO]- 524.22497 240.1
[M+Na-2H]- 486.18579 200.8
[M]+ 465.21057 209.0
[M]- 465.21167 209.0
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.