CID 503476

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2,3-dioxo-3-(3-phenylpropylamino)-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
C53H67N7O14S
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)NCCCC4=CC=CC=C4
InChI
InChI=1S/C53H67N7O14S/c1-32(61)55-40(30-44(66)67)51(72)56-38(25-27-43(64)65)49(70)60-46(45(35-20-10-4-11-21-35)36-22-12-5-13-23-36)52(73)57-37(24-26-42(62)63)48(69)58-39(29-34-17-8-3-9-18-34)50(71)59-41(31-75)47(68)53(74)54-28-14-19-33-15-6-2-7-16-33/h2,4-7,10-13,15-16,20-23,34,37-41,45-46,75H,3,8-9,14,17-19,24-31H2,1H3,(H,54,74)(H,55,61)(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
CZAVXBFNQCCDNU-HWEVAMLISA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-3,4-dioxo-4-(3-phenylpropylamino)-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

1057.4467 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.4540 316.6
[M+Na]+ 1080.4359 314.4
[M-H]- 1056.4394 325.8
[M+NH4]+ 1075.4805 319.9
[M+K]+ 1096.4099 308.1
[M+H-H2O]+ 1040.4440 290.1
[M+HCOO]- 1102.4449 319.2
[M+CH3COO]- 1116.4606 320.6
[M+Na-2H]- 1078.4214 356.7
[M]+ 1057.4462 362.5
[M]- 1057.4472 362.5
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.