CID 5277563

(2s)-2-[[(2s)-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H70N6O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C49H70N6O7/c1-3-35(2)45(48(60)53-40(46(51)58)32-36-22-16-14-17-23-36)55-44(57)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(56)52-41(33-38-28-30-39(50)31-29-38)47(59)54-42(49(61)62)34-37-24-18-15-19-25-37/h14-19,22-25,28-31,35,40-42,45H,3-13,20-21,26-27,32-34,50H2,1-2H3,(H2,51,58)(H,52,56)(H,53,60)(H,54,59)(H,55,57)(H,61,62)/t35?,40-,41-,42-,45-/m0/s1
InChIKey
KGMXUGITGQZPKL-CIOFKMLWSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.5306 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.53788 292.8
[M+Na]+ 877.51982 296.0
[M-H]- 853.52332 297.3
[M+NH4]+ 872.56442 296.8
[M+K]+ 893.49376 288.1
[M+H-H2O]+ 837.52786 269.3
[M+HCOO]- 899.52880 296.9
[M+CH3COO]- 913.54445 322.2
[M+Na-2H]- 875.50527 329.1
[M]+ 854.53005 337.3
[M]- 854.53115 337.3
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.