CID 15958580

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

Structural Information

Molecular Formula
C49H76N6O10S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C49H76N6O10S2/c1-35(2)31-40(47(60)53-39(45(50)58)32-36-23-17-15-18-24-36)54-46(59)38(29-30-66-3)51-43(56)27-21-13-11-9-7-5-6-8-10-12-14-22-28-44(57)52-42(34-67(4,64)65)48(61)55-41(49(62)63)33-37-25-19-16-20-26-37/h15-20,23-26,35,38-42H,5-14,21-22,27-34H2,1-4H3,(H2,50,58)(H,51,56)(H,52,57)(H,53,60)(H,54,59)(H,55,61)(H,62,63)/t38-,39-,40-,41-,42-/m0/s1
InChIKey
TWPKDXOUKIAOAS-FDXDWZSASA-N
Compound name
(2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

972.5064 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.51368 298.7
[M+Na]+ 995.49562 302.6
[M-H]- 971.49912 305.6
[M+NH4]+ 990.54022 303.6
[M+K]+ 1011.4696 292.1
[M+H-H2O]+ 955.50366 277.9
[M+HCOO]- 1017.5046 303.5
[M+CH3COO]- 1031.5203 331.8
[M+Na-2H]- 993.48107 336.2
[M]+ 972.50585 347.6
[M]- 972.50695 347.6
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.