CID 5277532

(2s)-2-[[(2s)-4-amino-2-[[16-[[5-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C43H64N6O8
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)CCCCNC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C43H64N6O8/c44-37(50)31-35(42(55)49-36(43(56)57)30-33-23-15-12-16-24-33)48-40(53)26-18-10-8-6-4-2-1-3-5-7-9-17-25-38(51)46-28-20-19-27-39(52)47-34(41(45)54)29-32-21-13-11-14-22-32/h11-16,21-24,34-36H,1-10,17-20,25-31H2,(H2,44,50)(H2,45,54)(H,46,51)(H,47,52)(H,48,53)(H,49,55)(H,56,57)/t34-,35-,36-/m0/s1
InChIKey
LGYNTGROLWVZSR-KVBYWJEESA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.4786 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.48588 250.6
[M+Na]+ 815.46782 268.9
[M-H]- 791.47132 263.2
[M+NH4]+ 810.51242 259.8
[M+K]+ 831.44176 260.8
[M+H-H2O]+ 775.47586 251.7
[M+HCOO]- 837.47680 235.7
[M+CH3COO]- 851.49245 310.0
[M+Na-2H]- 813.45327 313.2
[M]+ 792.47805 237.3
[M]- 792.47915 237.3
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.