CID 3012120

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

Structural Information

Molecular Formula
C55H77N7O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)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](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C55H77N7O11/c1-36(2)32-43(52(69)59-42(51(57)68)33-39-28-30-41(31-29-39)50(67)40-24-18-15-19-25-40)60-54(71)49(37(3)63)62-48(66)27-21-13-11-9-7-5-4-6-8-10-12-20-26-47(65)58-44(35-46(56)64)53(70)61-45(55(72)73)34-38-22-16-14-17-23-38/h14-19,22-25,28-31,36-37,42-45,49,63H,4-13,20-21,26-27,32-35H2,1-3H3,(H2,56,64)(H2,57,68)(H,58,65)(H,59,69)(H,60,71)(H,61,70)(H,62,66)(H,72,73)/t37?,42-,43-,44-,45-,49-/m0/s1
InChIKey
FVPBGOZAMQMRFM-QJGLVBHWSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-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

1011.5681 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5754 316.7
[M+Na]+ 1034.5573 315.7
[M-H]- 1010.5608 324.4
[M+NH4]+ 1029.6019 320.0
[M+K]+ 1050.5313 308.4
[M+H-H2O]+ 994.56536 291.0
[M+HCOO]- 1056.5663 319.4
[M+CH3COO]- 1070.5820 320.9
[M+Na-2H]- 1032.5428 356.9
[M]+ 1011.5676 361.9
[M]- 1011.5686 361.9
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.