CID 3012136

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

Structural Information

Molecular Formula
C52H73N7O10
SMILES
CC([C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C52H73N7O10/c1-36(60)47(51(67)56-40(32-31-37-23-15-12-16-24-37)49(65)57-41(48(54)64)33-38-25-17-13-18-26-38)59-46(63)30-22-11-9-7-5-3-2-4-6-8-10-21-29-45(62)55-42(35-44(53)61)50(66)58-43(52(68)69)34-39-27-19-14-20-28-39/h12-20,23-28,36,40-43,47,60H,2-11,21-22,29-35H2,1H3,(H2,53,61)(H2,54,64)(H,55,62)(H,56,67)(H,57,65)(H,58,66)(H,59,63)(H,68,69)/t36?,40-,41-,42-,43-,47-/m0/s1
InChIKey
DXNUYARIMARSDL-NBQQZGBWSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

955.5419 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.54918 305.7
[M+Na]+ 978.53112 305.5
[M-H]- 954.53462 311.7
[M+NH4]+ 973.57572 308.9
[M+K]+ 994.50506 299.3
[M+H-H2O]+ 938.53916 280.5
[M+HCOO]- 1000.5401 308.5
[M+CH3COO]- 1014.5558 336.7
[M+Na-2H]- 976.51657 344.3
[M]+ 955.54135 349.5
[M]- 955.54245 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.