CID 3012171

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

Structural Information

Molecular Formula
C49H76N6O10S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCS(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C49H76N6O10S/c1-34(2)31-40(47(61)52-39(45(50)59)32-36-23-17-15-18-24-36)53-48(62)44(35(3)56)55-43(58)28-22-14-12-10-8-6-5-7-9-11-13-21-27-42(57)51-38(29-30-66(4)65)46(60)54-41(49(63)64)33-37-25-19-16-20-26-37/h15-20,23-26,34-35,38-41,44,56H,5-14,21-22,27-33H2,1-4H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,62)(H,54,60)(H,55,58)(H,63,64)/t35?,38-,39-,40-,41-,44-,66?/m0/s1
InChIKey
ZLWZANVRYKYEDO-NSAPONSGSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

940.53436 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.54164 302.9
[M+Na]+ 963.52358 303.9
[M-H]- 939.52708 309.7
[M+NH4]+ 958.56818 306.8
[M+K]+ 979.49752 295.2
[M+H-H2O]+ 923.53162 280.2
[M+HCOO]- 985.53256 306.6
[M+CH3COO]- 999.54821 330.6
[M+Na-2H]- 961.50903 341.3
[M]+ 940.53381 350.1
[M]- 940.53491 350.1
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.