CID 5277525

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-2-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-[(3,4-difluorophenyl)methyl]-2-oxo-ethyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C47H62F2N6O8
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CC2=CC(=C(C=C2)F)F)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C47H62F2N6O8/c48-35-26-25-34(27-36(35)49)30-38(45(60)54-37(44(51)59)28-32-19-13-11-14-20-32)52-42(57)23-17-9-7-5-3-1-2-4-6-8-10-18-24-43(58)53-39(31-41(50)56)46(61)55-40(47(62)63)29-33-21-15-12-16-22-33/h11-16,19-22,25-27,37-40H,1-10,17-18,23-24,28-31H2,(H2,50,56)(H2,51,59)(H,52,57)(H,53,58)(H,54,60)(H,55,61)(H,62,63)/t37-,38-,39-,40-/m0/s1
InChIKey
PEOMPGIJVRHKCH-YKKXUYLKSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.4597 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.46698 296.8
[M+Na]+ 899.44892 299.6
[M-H]- 875.45242 301.6
[M+NH4]+ 894.49352 300.6
[M+K]+ 915.42286 291.4
[M+H-H2O]+ 859.45696 273.5
[M+HCOO]- 921.45790 300.6
[M+CH3COO]- 935.47355 324.6
[M+Na-2H]- 897.43437 332.8
[M]+ 876.45915 339.8
[M]- 876.46025 339.8
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.