CID 16657387

Acetyl tetrapeptide-15

Structural Information

Molecular Formula
C34H39N5O6
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N
InChI
InChI=1S/C34H39N5O6/c1-22(40)36-29(21-25-14-16-26(41)17-15-25)34(45)39-18-8-13-30(39)33(44)38-28(20-24-11-6-3-7-12-24)32(43)37-27(31(35)42)19-23-9-4-2-5-10-23/h2-7,9-12,14-17,27-30,41H,8,13,18-21H2,1H3,(H2,35,42)(H,36,40)(H,37,43)(H,38,44)/t27-,28-,29-,30-/m0/s1
InChIKey
BSXFOBDOGHFWOC-KRCBVYEFSA-N
Compound name
(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

743
Patents

613.29004 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.29732 240.9
[M+Na]+ 636.27926 234.0
[M-H]- 612.28276 248.2
[M+NH4]+ 631.32386 238.4
[M+K]+ 652.25320 233.3
[M+H-H2O]+ 596.28730 229.4
[M+HCOO]- 658.28824 253.7
[M+CH3COO]- 672.30389 270.4
[M+Na-2H]- 634.26471 232.7
[M]+ 613.28949 235.4
[M]- 613.29059 235.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe