CID 3012180

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-(2-naphthyl)propanoic acid

Structural Information

Molecular Formula
C52H75N7O10
SMILES
CC(C)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](CC(=O)N)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)O
InChI
InChI=1S/C52H75N7O10/c1-34(2)29-41(49(65)56-40(48(54)64)31-36-21-15-14-16-22-36)57-51(67)47(35(3)60)59-46(63)26-18-13-11-9-7-5-4-6-8-10-12-17-25-45(62)55-42(33-44(53)61)50(66)58-43(52(68)69)32-37-27-28-38-23-19-20-24-39(38)30-37/h14-16,19-24,27-28,30,34-35,40-43,47,60H,4-13,17-18,25-26,29,31-33H2,1-3H3,(H2,53,61)(H2,54,64)(H,55,62)(H,56,65)(H,57,67)(H,58,66)(H,59,63)(H,68,69)/t35?,40-,41-,42-,43-,47-/m0/s1
InChIKey
YPYKTMDSXCWGPD-MZSONAQZSA-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]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

957.55756 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.56484 305.2
[M+Na]+ 980.54678 304.3
[M-H]- 956.55028 311.4
[M+NH4]+ 975.59138 308.4
[M+K]+ 996.52072 298.4
[M+H-H2O]+ 940.55482 281.1
[M+HCOO]- 1002.5558 308.1
[M+CH3COO]- 1016.5714 340.4
[M+Na-2H]- 978.53223 344.7
[M]+ 957.55701 349.5
[M]- 957.55811 349.5
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.