CID 503474

(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-(phenethylamino)-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
C52H65N7O14S
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=C4
InChI
InChI=1S/C52H65N7O14S/c1-31(60)54-39(29-43(65)66)50(71)55-37(23-25-42(63)64)48(69)59-45(44(34-18-10-4-11-19-34)35-20-12-5-13-21-35)51(72)56-36(22-24-41(61)62)47(68)57-38(28-33-16-8-3-9-17-33)49(70)58-40(30-74)46(67)52(73)53-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-40,44-45,74H,3,8-9,16-17,22-30H2,1H3,(H,53,73)(H,54,60)(H,55,71)(H,56,72)(H,57,68)(H,58,70)(H,59,69)(H,61,62)(H,63,64)(H,65,66)/t36-,37-,38-,39-,40-,45-/m0/s1
InChIKey
PROXYIRQCNRLQF-VUKWIJDPSA-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-(2-phenylethylamino)-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

1043.431 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.4383 314.1
[M+Na]+ 1066.4202 311.9
[M-H]- 1042.4237 323.3
[M+NH4]+ 1061.4648 317.4
[M+K]+ 1082.3942 305.7
[M+H-H2O]+ 1026.4283 287.7
[M+HCOO]- 1088.4292 316.8
[M+CH3COO]- 1102.4449 318.3
[M+Na-2H]- 1064.4057 354.1
[M]+ 1043.4305 360.2
[M]- 1043.4315 360.2
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.