CID 493285

Chembl162028

Structural Information

Molecular Formula
C45H58N6O13
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](CC=C)C=O
InChI
InChI=1S/C45H58N6O13/c1-3-13-31(26-52)47-43(62)34(24-28-14-7-4-8-15-28)50-41(60)32(20-22-36(54)55)49-45(64)40(39(29-16-9-5-10-17-29)30-18-11-6-12-19-30)51-42(61)33(21-23-37(56)57)48-44(63)35(25-38(58)59)46-27(2)53/h3,5-6,9-12,16-19,26,28,31-35,39-40H,1,4,7-8,13-15,20-25H2,2H3,(H,46,53)(H,47,62)(H,48,63)(H,49,64)(H,50,60)(H,51,61)(H,54,55)(H,56,57)(H,58,59)/t31-,32-,33-,34-,35-,40-/m0/s1
InChIKey
BBDPSWRVFZTKBL-WCNGYWJASA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxopent-4-en-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

890.4062 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.41348 285.8
[M+Na]+ 913.39542 282.1
[M-H]- 889.39892 292.2
[M+NH4]+ 908.44002 287.8
[M+K]+ 929.36936 276.8
[M+H-H2O]+ 873.40346 260.5
[M+HCOO]- 935.40440 288.0
[M+CH3COO]- 949.42005 290.4
[M+Na-2H]- 911.38087 323.3
[M]+ 890.40565 323.6
[M]- 890.40675 323.6
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

No patent data available for this compound.