CID 507562

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

Structural Information

Molecular Formula
C53H69N7O15S
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)NCCC4=C(C=CC(=C4)OC)OC
InChI
InChI=1S/C53H69N7O15S/c1-31(61)55-40(29-45(66)67)52(72)56-38(21-24-44(64)65)50(70)60-47(46(33-15-9-5-10-16-33)34-17-11-6-12-18-34)53(73)57-37(20-23-43(62)63)49(69)58-39(27-32-13-7-4-8-14-32)51(71)59-41(30-76)48(68)54-26-25-35-28-36(74-2)19-22-42(35)75-3/h5-6,9-12,15-19,22,28,32,37-41,46-47,76H,4,7-8,13-14,20-21,23-27,29-30H2,1-3H3,(H,54,68)(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-,47-/m0/s1
InChIKey
GSFZTJUGWBRJJB-BZDJNNGWSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-[2-(2,5-dimethoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-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

0
References

0
Patents

1075.4573 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1076.4646 322.7
[M+Na]+ 1098.4465 320.8
[M-H]- 1074.4500 331.6
[M+NH4]+ 1093.4911 325.9
[M+K]+ 1114.4205 314.0
[M+H-H2O]+ 1058.4546 296.9
[M+HCOO]- 1120.4555 325.1
[M+CH3COO]- 1134.4712 326.4
[M+Na-2H]- 1096.4320 362.8
[M]+ 1075.4568 366.2
[M]- 1075.4578 366.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.