CID 11445955

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s,2r)-1-[[(1s)-2-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C50H75N7O10
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C50H75N7O10/c1-34(58)44(48(64)57-45(37-27-19-14-20-28-37)49(65)54-38(46(52)62)31-35-23-15-12-16-24-35)56-43(61)30-22-11-9-7-5-3-2-4-6-8-10-21-29-42(60)53-39(33-41(51)59)47(63)55-40(50(66)67)32-36-25-17-13-18-26-36/h12-13,15-18,23-26,34,37-40,44-45,58H,2-11,14,19-22,27-33H2,1H3,(H2,51,59)(H2,52,62)(H,53,60)(H,54,65)(H,55,63)(H,56,61)(H,57,64)(H,66,67)/t34-,38+,39+,40+,44+,45+/m1/s1
InChIKey
RDTUDKWOVSBQTD-CWEIAFOSSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3R)-1-[[(1S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

933.55756 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.56484 300.1
[M+Na]+ 956.54678 298.1
[M-H]- 932.55028 304.8
[M+NH4]+ 951.59138 302.4
[M+K]+ 972.52072 293.7
[M+H-H2O]+ 916.55482 274.9
[M+HCOO]- 978.55576 302.2
[M+CH3COO]- 992.57141 334.1
[M+Na-2H]- 954.53223 339.2
[M]+ 933.55701 339.5
[M]- 933.55811 339.5
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.