CID 5277559

(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-methyl-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C45H69N5O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C45H69N5O7/c1-5-33(4)41(44(55)47-36(42(46)53)30-34-24-18-16-19-25-34)50-39(52)29-23-15-13-11-9-7-6-8-10-12-14-22-28-38(51)49-40(32(2)3)43(54)48-37(45(56)57)31-35-26-20-17-21-27-35/h16-21,24-27,32-33,36-37,40-41H,5-15,22-23,28-31H2,1-4H3,(H2,46,53)(H,47,55)(H,48,54)(H,49,51)(H,50,52)(H,56,57)/t33?,36-,37-,40-,41-/m0/s1
InChIKey
GQXLVPHBYZEOHF-LRHBAODVSA-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-methylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

791.5197 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.52698 256.2
[M+Na]+ 814.50892 274.4
[M-H]- 790.51242 268.2
[M+NH4]+ 809.55352 269.4
[M+K]+ 830.48286 269.8
[M+H-H2O]+ 774.51696 259.4
[M+HCOO]- 836.51790 237.9
[M+CH3COO]- 850.53355 310.0
[M+Na-2H]- 812.49437 247.3
[M]+ 791.51915 246.1
[M]- 791.52025 246.1
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.