CID 15958574

(2s)-2-[[(2r)-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-methylsulfonyl-propanoyl]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)C)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/C49H76N6O10S/c1-34(2)30-39(46(59)52-38(45(50)58)31-36-24-18-16-19-25-36)53-48(61)44(35(3)4)55-43(57)29-23-15-13-11-9-7-6-8-10-12-14-22-28-42(56)51-41(33-66(5,64)65)47(60)54-40(49(62)63)32-37-26-20-17-21-27-37/h16-21,24-27,34-35,38-41,44H,6-15,22-23,28-33H2,1-5H3,(H2,50,58)(H,51,56)(H,52,59)(H,53,61)(H,54,60)(H,55,57)(H,62,63)/t38-,39-,40-,41-,44-/m0/s1
InChIKey
BCJGGOZHRXXQOG-QCXILEGESA-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]-3-methyl-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

940.53436 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.54164 295.6
[M+Na]+ 963.52358 297.5
[M-H]- 939.52708 302.6
[M+NH4]+ 958.56818 299.8
[M+K]+ 979.49752 287.5
[M+H-H2O]+ 923.53162 273.1
[M+HCOO]- 985.53256 299.7
[M+CH3COO]- 999.54821 331.4
[M+Na-2H]- 961.50903 333.8
[M]+ 940.53381 341.9
[M]- 940.53491 341.9
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.