CID 3010495

4-[[(1s)-2-[[(1s)-3-amino-1-[[12-[[(1s,2r)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-12-oxo-dodecyl]carbamoyl]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C44H65N7O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCC(=O)O
InChI
InChI=1S/C44H65N7O9/c1-3-30(2)40(44(60)49-33(41(46)57)27-31-19-13-11-14-20-31)51-37(53)23-17-9-7-5-4-6-8-10-18-26-47-42(58)35(29-36(45)52)50-43(59)34(28-32-21-15-12-16-22-32)48-38(54)24-25-39(55)56/h11-16,19-22,30,33-35,40H,3-10,17-18,23-29H2,1-2H3,(H2,45,52)(H2,46,57)(H,47,58)(H,48,54)(H,49,60)(H,50,59)(H,51,53)(H,55,56)/t30-,33+,34+,35+,40+/m1/s1
InChIKey
WSPJMPUWXFMAHL-HSICZRQCSA-N
Compound name
4-[[(2S)-1-[[(2S)-4-amino-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.4844 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.49168 286.0
[M+Na]+ 858.47362 285.5
[M-H]- 834.47712 290.5
[M+NH4]+ 853.51822 288.9
[M+K]+ 874.44756 280.0
[M+H-H2O]+ 818.48166 262.9
[M+HCOO]- 880.48260 289.0
[M+CH3COO]- 894.49825 320.2
[M+Na-2H]- 856.45907 324.0
[M]+ 835.48385 327.1
[M]- 835.48495 327.1
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.