CID 485565

Ac-asp-glu-3,3-diphenylalanine-ile-beta-cyclohexylalanine-cys-nh2

Structural Information

Molecular Formula
C44H61N7O11S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H61N7O11S/c1-4-25(2)37(43(61)48-31(22-27-14-8-5-9-15-27)41(59)49-33(24-63)39(45)57)50-44(62)38(36(28-16-10-6-11-17-28)29-18-12-7-13-19-29)51-40(58)30(20-21-34(53)54)47-42(60)32(23-35(55)56)46-26(3)52/h6-7,10-13,16-19,25,27,30-33,36-38,63H,4-5,8-9,14-15,20-24H2,1-3H3,(H2,45,57)(H,46,52)(H,47,60)(H,48,61)(H,49,59)(H,50,62)(H,51,58)(H,53,54)(H,55,56)/t25-,30-,31-,32-,33-,37-,38-/m0/s1
InChIKey
KVJCBHBEGOTTRY-DDAPVZPLSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

895.415 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.42228 293.3
[M+Na]+ 918.40422 292.0
[M-H]- 894.40772 301.0
[M+NH4]+ 913.44882 296.9
[M+K]+ 934.37816 286.5
[M+H-H2O]+ 878.41226 269.1
[M+HCOO]- 940.41320 296.8
[M+CH3COO]- 954.42885 298.8
[M+Na-2H]- 916.38967 333.7
[M]+ 895.41445 341.2
[M]- 895.41555 341.2
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.