CID 15958583

(2s)-2-[(2s)-2-(15-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylthiopropyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-3-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C49H81N7O9S
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](CC(=O)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)O
InChI
InChI=1S/C49H81N7O9S/c1-34(2)30-39(47(62)54-38(45(51)60)31-35-22-16-14-17-23-35)55-46(61)37(28-29-66-3)52-43(58)26-20-12-10-8-6-4-5-7-9-11-13-21-27-44(59)53-40(33-42(50)57)48(63)56-41(49(64)65)32-36-24-18-15-19-25-36/h14,16-17,22-23,34,36-41H,4-13,15,18-21,24-33H2,1-3H3,(H2,50,57)(H2,51,60)(H,52,58)(H,53,59)(H,54,62)(H,55,61)(H,56,63)(H,64,65)/t37-,38-,39-,40-,41-/m0/s1
InChIKey
IQUGFGUZFMHEIW-LSLOANPCSA-N
Compound name
(2S)-2-[[(2S)-4-amino-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]-4-oxobutanoyl]amino]-3-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

943.58167 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.58895 305.4
[M+Na]+ 966.57089 304.7
[M-H]- 942.57439 310.0
[M+NH4]+ 961.61549 308.2
[M+K]+ 982.54483 298.8
[M+H-H2O]+ 926.57893 282.7
[M+HCOO]- 988.57987 307.9
[M+CH3COO]- 1002.5955 336.0
[M+Na-2H]- 964.55634 345.0
[M]+ 943.58112 348.2
[M]- 943.58222 348.2
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.