CID 503481

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

Structural Information

Molecular Formula
C52H64ClN7O14S
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)NCCC4=CC=CC=C4Cl
InChI
InChI=1S/C52H64ClN7O14S/c1-30(61)55-39(28-43(66)67)50(72)56-37(22-24-42(64)65)48(70)60-45(44(33-16-7-3-8-17-33)34-18-9-4-10-19-34)51(73)57-36(21-23-41(62)63)47(69)58-38(27-31-13-5-2-6-14-31)49(71)59-40(29-75)46(68)52(74)54-26-25-32-15-11-12-20-35(32)53/h3-4,7-12,15-20,31,36-40,44-45,75H,2,5-6,13-14,21-29H2,1H3,(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)/t36-,37-,38-,39-,40-,45-/m0/s1
InChIKey
QLHQDNYIJAVTCB-VUKWIJDPSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-4-[2-(2-chlorophenyl)ethylamino]-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-3-cyclohexyl-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

1077.3921 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.3994 303.8
[M+Na]+ 1100.3813 302.3
[M-H]- 1076.3848 313.4
[M+NH4]+ 1095.4259 307.5
[M+K]+ 1116.3553 295.7
[M+H-H2O]+ 1060.3894 278.3
[M+HCOO]- 1122.3903 307.1
[M+CH3COO]- 1136.4060 308.8
[M+Na-2H]- 1098.3668 345.7
[M]+ 1077.3916 349.8
[M]- 1077.3926 349.8
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.