CID 5271045

(5r)-5-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-6-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-3-hydroxy-2,3-dioxo-1-(sulfanylmethyl)propyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-4,6-dioxo-hexanoic acid

Structural Information

Molecular Formula
C45H56N6O16S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)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)O
InChI
InChI=1S/C45H56N6O16S/c1-24(52)46-30(22-35(58)59)42(63)50-37(32(53)18-20-34(56)57)43(64)51-38(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(65)47-28(17-19-33(54)55)40(61)48-29(21-25-11-5-2-6-12-25)41(62)49-31(23-68)39(60)45(66)67/h3-4,7-10,13-16,25,28-31,36-38,68H,2,5-6,11-12,17-23H2,1H3,(H,46,52)(H,47,65)(H,48,61)(H,49,62)(H,50,63)(H,51,64)(H,54,55)(H,56,57)(H,58,59)(H,66,67)/t28-,29-,30-,31-,37+,38-/m0/s1
InChIKey
RHTOURZYBFAZRL-RIQKERHTSA-N
Compound name
(5R)-5-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-4,6-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

968.34735 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.35463 294.7
[M+Na]+ 991.33657 290.4
[M-H]- 967.34007 303.7
[M+NH4]+ 986.38117 297.2
[M+K]+ 1007.3105 284.7
[M+H-H2O]+ 951.34461 269.7
[M+HCOO]- 1013.3456 297.1
[M+CH3COO]- 1027.3612 299.1
[M+Na-2H]- 989.32202 333.7
[M]+ 968.34680 335.6
[M]- 968.34790 335.6
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.