CID 503477

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-2-[[(1r)-3-(2-cyclohexylethylamino)-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
C52H71N7O14S
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)NCCC4CCCCC4
InChI
InChI=1S/C52H71N7O14S/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/h4-5,10-13,18-21,32-33,36-40,44-45,74H,2-3,6-9,14-17,22-30H2,1H3,(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
WHCDSTPBGQAZLG-VUKWIJDPSA-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-cyclohexylethylamino)-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

1049.478 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.4853 313.4
[M+Na]+ 1072.4672 309.5
[M-H]- 1048.4707 321.3
[M+NH4]+ 1067.5118 315.7
[M+K]+ 1088.4412 304.8
[M+H-H2O]+ 1032.4753 286.9
[M+HCOO]- 1094.4762 315.1
[M+CH3COO]- 1108.4919 316.7
[M+Na-2H]- 1070.4527 353.9
[M]+ 1049.4775 355.0
[M]- 1049.4785 355.0
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.