CID 478354

(4s)-4-[n-(4-{(2s)-2-[(2s)-2-(acetylamino)-3-indol-3-ylpropanoylamino]-3-methylbutanoylamino}(1s,2s,3s,4s)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)carbamoyl]-4-[(2s)-2-(acetylamino)-3-phenylpropanoylamino]butanoic acid

Structural Information

Molecular Formula
C52H63N7O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C)O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C
InChI
InChI=1S/C52H63N7O10/c1-31(2)46(59-51(68)44(55-33(4)61)29-37-30-53-39-23-15-14-22-38(37)39)52(69)58-42(27-35-18-10-6-11-19-35)48(65)47(64)41(26-34-16-8-5-9-17-34)57-49(66)40(24-25-45(62)63)56-50(67)43(54-32(3)60)28-36-20-12-7-13-21-36/h5-23,30-31,40-44,46-48,53,64-65H,24-29H2,1-4H3,(H,54,60)(H,55,61)(H,56,67)(H,57,66)(H,58,69)(H,59,68)(H,62,63)/t40-,41-,42-,43-,44-,46-,47-,48-/m0/s1
InChIKey
YQMLNJNVOVJPAV-AMZJOCKZSA-N
Compound name
(4S)-5-[[(2S,3S,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

945.4636 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.47088 295.1
[M+Na]+ 968.45282 297.4
[M-H]- 944.45632 303.7
[M+NH4]+ 963.49742 300.0
[M+K]+ 984.42676 292.1
[M+H-H2O]+ 928.46086 268.9
[M+HCOO]- 990.46180 299.7
[M+CH3COO]- 1004.4775 301.7
[M+Na-2H]- 966.43827 328.2
[M]+ 945.46305 347.3
[M]- 945.46415 347.3
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.