CID 507552

Chembl265015

Structural Information

Molecular Formula
C51H65N7O13S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=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)NCCC4=CC=CC=C4
InChI
InChI=1S/C51H65N7O13S/c1-31(59)53-39(29-43(64)65)50(70)54-37(23-25-42(62)63)48(68)58-45(44(34-18-10-4-11-19-34)35-20-12-5-13-21-35)51(71)55-36(22-24-41(60)61)47(67)56-38(28-33-16-8-3-9-17-33)49(69)57-40(30-72)46(66)52-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-40,44-45,72H,3,8-9,16-17,22-30H2,1H3,(H,52,66)(H,53,59)(H,54,70)(H,55,71)(H,56,67)(H,57,69)(H,58,68)(H,60,61)(H,62,63)(H,64,65)/t36-,37-,38-,39-,40-,45-/m0/s1
InChIKey
MAYPPTYEEGIGNJ-VUKWIJDPSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]amino]propan-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

2
References

0
Patents

1015.4361 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.4434 310.7
[M+Na]+ 1038.4253 309.4
[M-H]- 1014.4288 319.2
[M+NH4]+ 1033.4699 314.2
[M+K]+ 1054.3993 303.4
[M+H-H2O]+ 998.43336 284.7
[M+HCOO]- 1060.4343 313.7
[M+CH3COO]- 1074.4500 315.3
[M+Na-2H]- 1036.4108 350.4
[M]+ 1015.4356 357.5
[M]- 1015.4366 357.5
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.