CID 5277547

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[(4-carbamoylphenyl)carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C42H62N6O8
SMILES
CCC(C)[C@@H](C(=O)NC1=CC=C(C=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C42H62N6O8/c1-3-29(2)38(41(54)45-32-25-23-31(24-26-32)39(44)52)48-37(51)22-18-13-11-9-7-5-4-6-8-10-12-17-21-36(50)46-33(28-35(43)49)40(53)47-34(42(55)56)27-30-19-15-14-16-20-30/h14-16,19-20,23-26,29,33-34,38H,3-13,17-18,21-22,27-28H2,1-2H3,(H2,43,49)(H2,44,52)(H,45,54)(H,46,50)(H,47,53)(H,48,51)(H,55,56)/t29?,33-,34-,38-/m0/s1
InChIKey
RNSDAXOYFVYOLM-DLIRPFCWSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-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

778.4629 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.47018 277.1
[M+Na]+ 801.45212 278.5
[M-H]- 777.45562 280.6
[M+NH4]+ 796.49672 256.8
[M+K]+ 817.42606 271.8
[M+H-H2O]+ 761.46016 255.2
[M+HCOO]- 823.46110 229.4
[M+CH3COO]- 837.47675 309.7
[M+Na-2H]- 799.43757 312.9
[M]+ 778.46235 316.5
[M]- 778.46345 316.5
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.