CID 15958568

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

Structural Information

Molecular Formula
C50H78N6O10S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)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/C50H78N6O10S/c1-35(2)30-40(47(60)55-41(31-36(3)4)48(61)54-39(46(51)59)32-37-24-18-16-19-25-37)52-44(57)28-22-14-12-10-8-6-7-9-11-13-15-23-29-45(58)53-43(34-67(5,65)66)49(62)56-42(50(63)64)33-38-26-20-17-21-27-38/h16-21,24-27,35-36,39-43H,6-15,22-23,28-34H2,1-5H3,(H2,51,59)(H,52,57)(H,53,58)(H,54,61)(H,55,60)(H,56,62)(H,63,64)/t39-,40-,41-,42-,43-/m0/s1
InChIKey
YXOFYKMKBKCWHY-ZSDKEGLESA-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-methyl-1-oxopentan-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

954.55 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.55728 298.2
[M+Na]+ 977.53922 300.1
[M-H]- 953.54272 305.2
[M+NH4]+ 972.58382 302.4
[M+K]+ 993.51316 290.0
[M+H-H2O]+ 937.54726 275.7
[M+HCOO]- 999.54820 302.3
[M+CH3COO]- 1013.5639 333.7
[M+Na-2H]- 975.52467 336.6
[M]+ 954.54945 344.5
[M]- 954.55055 344.5
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.