CID 5311139

Ac-yvad-cho

Structural Information

Molecular Formula
C23H32N4O8
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
InChIKey
LPIARALSGDVZEP-SJVNDZIOSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

141
References

399
Patents

492.22202 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.22930 226.0
[M+Na]+ 515.21124 237.9
[M+NH4]+ 510.25584 234.4
[M+K]+ 531.18518 233.5
[M-H]- 491.21474 238.6
[M+Na-2H]- 513.19669 235.9
[M]+ 492.22147 231.6
[M]- 492.22257 231.6
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