CID 15958570

(2s)-2-[(2s)-2-(15-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamoyl}pentadecanoylamino)-4-methylthiobutanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C51H80N6O8S
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](CCSC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C51H80N6O8S/c1-36(2)32-42(49(62)56-43(33-37(3)4)50(63)55-41(47(52)60)34-38-24-18-16-19-25-38)54-46(59)29-23-15-13-11-9-7-6-8-10-12-14-22-28-45(58)53-40(30-31-66-5)48(61)57-44(51(64)65)35-39-26-20-17-21-27-39/h16-21,24-27,36-37,40-44H,6-15,22-23,28-35H2,1-5H3,(H2,52,60)(H,53,58)(H,54,59)(H,55,63)(H,56,62)(H,57,61)(H,64,65)/t40-,41-,42-,43-,44-/m0/s1
InChIKey
ODSMLOOMHJKBAK-JOJPGPFDSA-N
Compound name
(2S)-2-[[(2S)-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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

936.5758 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.58308 306.7
[M+Na]+ 959.56502 309.3
[M-H]- 935.56852 313.2
[M+NH4]+ 954.60962 296.0
[M+K]+ 975.53896 299.7
[M+H-H2O]+ 919.57306 284.5
[M+HCOO]- 981.57400 254.1
[M+CH3COO]- 995.58965 333.2
[M+Na-2H]- 957.55047 345.1
[M]+ 936.57525 355.9
[M]- 936.57635 355.9
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.