CID 484561

Acglu-dif-glu-cha-cys

Structural Information

Molecular Formula
C39H51N5O11S
SMILES
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C39H51N5O11S/c1-23(45)40-27(17-19-31(46)47)36(51)44-34(33(25-13-7-3-8-14-25)26-15-9-4-10-16-26)38(53)41-28(18-20-32(48)49)35(50)42-29(21-24-11-5-2-6-12-24)37(52)43-30(22-56)39(54)55/h3-4,7-10,13-16,24,27-30,33-34,56H,2,5-6,11-12,17-22H2,1H3,(H,40,45)(H,41,53)(H,42,50)(H,43,52)(H,44,51)(H,46,47)(H,48,49)(H,54,55)/t27-,28-,29-,30-,34-/m0/s1
InChIKey
JVFCWJBRHCCRTF-ULYIESCMSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

797.33057 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.33785 270.8
[M+Na]+ 820.31979 271.4
[M-H]- 796.32329 276.6
[M+NH4]+ 815.36439 274.4
[M+K]+ 836.29373 264.7
[M+H-H2O]+ 780.32783 248.0
[M+HCOO]- 842.32877 275.0
[M+CH3COO]- 856.34442 301.2
[M+Na-2H]- 818.30524 306.3
[M]+ 797.33002 314.2
[M]- 797.33112 314.2
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.