CID 3012150

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methylsulfonyl-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H75N7O11S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCS(=O)(=O)C)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C49H75N7O11S/c1-34(2)30-39(47(62)54-38(45(51)60)31-35-22-16-14-17-23-35)55-46(61)37(28-29-68(3,66)67)52-43(58)26-20-12-10-8-6-4-5-7-9-11-13-21-27-44(59)53-40(33-42(50)57)48(63)56-41(49(64)65)32-36-24-18-15-19-25-36/h14-19,22-25,34,37-41H,4-13,20-21,26-33H2,1-3H3,(H2,50,57)(H2,51,60)(H,52,58)(H,53,59)(H,54,62)(H,55,61)(H,56,63)(H,64,65)/t37-,38-,39-,40-,41-/m0/s1
InChIKey
IRUNTNNFTYGQKW-LSLOANPCSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

969.52454 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.53182 300.6
[M+Na]+ 992.51376 301.0
[M-H]- 968.51726 307.1
[M+NH4]+ 987.55836 304.1
[M+K]+ 1008.4877 293.0
[M+H-H2O]+ 952.52180 277.6
[M+HCOO]- 1014.5227 303.9
[M+CH3COO]- 1028.5384 337.2
[M+Na-2H]- 990.49921 339.7
[M]+ 969.52399 344.8
[M]- 969.52509 344.8
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.