CID 487429

(2s)-2-[[(2s)-4-amino-2-[[11-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-11-oxo-undecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C39H56N6O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C39H56N6O8/c1-26(2)22-30(37(50)44-29(36(41)49)23-27-16-10-8-11-17-27)42-34(47)20-14-6-4-3-5-7-15-21-35(48)43-31(25-33(40)46)38(51)45-32(39(52)53)24-28-18-12-9-13-19-28/h8-13,16-19,26,29-32H,3-7,14-15,20-25H2,1-2H3,(H2,40,46)(H2,41,49)(H,42,47)(H,43,48)(H,44,50)(H,45,51)(H,52,53)/t29-,30-,31-,32-/m0/s1
InChIKey
XIIZYKDDDFYQTK-YDPTYEFTSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[11-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.41595 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.42323 268.2
[M+Na]+ 759.40517 269.2
[M-H]- 735.40867 272.2
[M+NH4]+ 754.44977 247.5
[M+K]+ 775.37911 263.1
[M+H-H2O]+ 719.41321 246.1
[M+HCOO]- 781.41415 217.6
[M+CH3COO]- 795.42980 301.3
[M+Na-2H]- 757.39062 304.1
[M]+ 736.41540 309.3
[M]- 736.41650 309.3
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.