CID 485280

Octanoyl-tyr-glu-leu-oh

Structural Information

Molecular Formula
C28H43N3O7
SMILES
CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C=O
InChI
InChI=1S/C28H43N3O7/c1-4-5-6-7-8-9-25(34)30-24(17-20-10-12-22(33)13-11-20)28(38)31-23(14-15-26(35)36)27(37)29-21(18-32)16-19(2)3/h10-13,18-19,21,23-24,33H,4-9,14-17H2,1-3H3,(H,29,37)(H,30,34)(H,31,38)(H,35,36)/t21-,23-,24-/m0/s1
InChIKey
OMMDOVSOSZWDLY-XWGVYQGASA-N
Compound name
(4S)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]-5-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.3101 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.31738 223.9
[M+Na]+ 556.29932 237.0
[M-H]- 532.30282 231.0
[M+NH4]+ 551.34392 231.6
[M+K]+ 572.27326 230.3
[M+H-H2O]+ 516.30736 224.7
[M+HCOO]- 578.30830 217.5
[M+CH3COO]- 592.32395 255.6
[M+Na-2H]- 554.28477 215.0
[M]+ 533.30955 215.8
[M]- 533.31065 215.8
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.