CID 5277520

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

Structural Information

Molecular Formula
C46H68N6O8
SMILES
C1CCC(CC1)[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)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/C46H68N6O8/c47-39(53)32-37(44(57)51-38(46(59)60)31-34-24-16-12-17-25-34)49-40(54)28-20-9-7-5-3-1-2-4-6-8-10-21-29-41(55)52-42(35-26-18-13-19-27-35)45(58)50-36(43(48)56)30-33-22-14-11-15-23-33/h11-12,14-17,22-25,35-38,42H,1-10,13,18-21,26-32H2,(H2,47,53)(H2,48,56)(H,49,54)(H,50,58)(H,51,57)(H,52,55)(H,59,60)/t36-,37-,38-,42-/m0/s1
InChIKey
IRMJMRYUENIPKV-VEZYWKGHSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(1S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.5099 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.51718 284.9
[M+Na]+ 855.49912 285.4
[M-H]- 831.50262 287.8
[M+NH4]+ 850.54372 287.5
[M+K]+ 871.47306 280.0
[M+H-H2O]+ 815.50716 261.1
[M+HCOO]- 877.50810 287.9
[M+CH3COO]- 891.52375 316.6
[M+Na-2H]- 853.48457 320.6
[M]+ 832.50935 323.1
[M]- 832.51045 323.1
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.