CID 15958575

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

Structural Information

Molecular Formula
C54H79N7O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C54H79N7O8/c1-37(2)33-44(51(65)58-43(50(56)64)34-39-23-17-15-18-24-39)59-53(67)49(38(3)4)61-48(63)28-22-14-12-10-8-6-5-7-9-11-13-21-27-47(62)57-45(35-41-29-31-42(55)32-30-41)52(66)60-46(54(68)69)36-40-25-19-16-20-26-40/h15-20,23-26,29-32,37-38,43-46,49H,5-14,21-22,27-28,33-36,55H2,1-4H3,(H2,56,64)(H,57,62)(H,58,65)(H,59,67)(H,60,66)(H,61,63)(H,68,69)/t43-,44-,45-,46-,49-/m0/s1
InChIKey
OUJSTHPAPLKBDE-NXEVSONVSA-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]-3-methyl-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

953.599 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.60628 311.3
[M+Na]+ 976.58822 312.7
[M-H]- 952.59172 317.9
[M+NH4]+ 971.63282 315.3
[M+K]+ 992.56216 305.0
[M+H-H2O]+ 936.59626 286.6
[M+HCOO]- 998.59720 314.8
[M+CH3COO]- 1012.6129 341.0
[M+Na-2H]- 974.57367 351.0
[M]+ 953.59845 359.3
[M]- 953.59955 359.3
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.