CID 15958555

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

Structural Information

Molecular Formula
C48H74N6O11S
SMILES
CC[C@H](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](CS(=O)(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C48H74N6O11S/c1-5-33(2)42(46(60)51-37(44(49)58)30-35-24-18-16-19-25-35)54-47(61)43(34(3)55)53-41(57)29-23-15-13-11-9-7-6-8-10-12-14-22-28-40(56)50-39(32-66(4,64)65)45(59)52-38(48(62)63)31-36-26-20-17-21-27-36/h16-21,24-27,33-34,37-39,42-43,55H,5-15,22-23,28-32H2,1-4H3,(H2,49,58)(H,50,56)(H,51,60)(H,52,59)(H,53,57)(H,54,61)(H,62,63)/t33-,34?,37-,38-,39-,42-,43-/m0/s1
InChIKey
FVMXZLPGLPRCKF-HBWYSNQWSA-N
Compound name
(2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-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

942.5136 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.52088 294.1
[M+Na]+ 965.50282 295.3
[M-H]- 941.50632 300.8
[M+NH4]+ 960.54742 297.9
[M+K]+ 981.47676 286.2
[M+H-H2O]+ 925.51086 271.4
[M+HCOO]- 987.51180 297.9
[M+CH3COO]- 1001.5275 329.5
[M+Na-2H]- 963.48827 332.1
[M]+ 942.51305 338.3
[M]- 942.51415 338.3
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.