CID 502985

2-biphenylcarbonyl-val-ile-asp-(nhch2ch2ph)-asp-leu-oh

Structural Information

Molecular Formula
C46H60N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)NCCC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C2=CC=CC=C2C3=CC=CC=C3
InChI
InChI=1S/C46H60N6O10/c1-7-29(6)40(52-44(59)39(28(4)5)51-41(56)33-21-15-14-20-32(33)31-18-12-9-13-19-31)45(60)49-34(25-37(53)47-23-22-30-16-10-8-11-17-30)42(57)48-35(26-38(54)55)43(58)50-36(46(61)62)24-27(2)3/h8-21,27-29,34-36,39-40H,7,22-26H2,1-6H3,(H,47,53)(H,48,57)(H,49,60)(H,50,58)(H,51,56)(H,52,59)(H,54,55)(H,61,62)/t29-,34-,35-,36-,39-,40-/m0/s1
InChIKey
RYQVJGNBLDTOJC-LKWWCLDOSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-phenylbenzoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.4371 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.44438 289.5
[M+Na]+ 879.42632 290.0
[M-H]- 855.42982 297.8
[M+NH4]+ 874.47092 293.7
[M+K]+ 895.40026 281.6
[M+H-H2O]+ 839.43436 265.1
[M+HCOO]- 901.43530 293.8
[M+CH3COO]- 915.45095 320.6
[M+Na-2H]- 877.41177 328.1
[M]+ 856.43655 338.0
[M]- 856.43765 338.0
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.