CID 503479

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-3-(2-cyclopropylanilino)-2,3-dioxo-1-(sulfanylmethyl)propyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C53H65N7O14S
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)C(=O)NC4=CC=CC=C4C5CC5
InChI
InChI=1S/C53H65N7O14S/c1-30(61)54-40(28-44(66)67)51(72)56-38(24-26-43(64)65)49(70)60-46(45(33-15-7-3-8-16-33)34-17-9-4-10-18-34)52(73)57-37(23-25-42(62)63)48(69)58-39(27-31-13-5-2-6-14-31)50(71)59-41(29-75)47(68)53(74)55-36-20-12-11-19-35(36)32-21-22-32/h3-4,7-12,15-20,31-32,37-41,45-46,75H,2,5-6,13-14,21-29H2,1H3,(H,54,61)(H,55,74)(H,56,72)(H,57,73)(H,58,69)(H,59,71)(H,60,70)(H,62,63)(H,64,65)(H,66,67)/t37-,38-,39-,40-,41-,46-/m0/s1
InChIKey
KOUGVYVVASOTEE-HWEVAMLISA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-(2-cyclopropylanilino)-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-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

1
References

0
Patents

1055.431 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.4383 302.2
[M+Na]+ 1078.4202 302.9
[M-H]- 1054.4237 311.9
[M+NH4]+ 1073.4648 306.3
[M+K]+ 1094.3942 295.8
[M+H-H2O]+ 1038.4283 274.9
[M+HCOO]- 1100.4292 306.0
[M+CH3COO]- 1114.4449 307.7
[M+Na-2H]- 1076.4057 342.7
[M]+ 1055.4305 346.8
[M]- 1055.4315 346.8
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.