CID 3012178

(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-(4-phenylphenyl)propanoic acid

Structural Information

Molecular Formula
C54H77N7O10
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=CC=C(C=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C54H77N7O10/c1-36(2)32-43(51(67)58-42(50(56)66)33-38-22-16-14-17-23-38)59-53(69)49(37(3)62)61-48(65)27-21-13-11-9-7-5-4-6-8-10-12-20-26-47(64)57-44(35-46(55)63)52(68)60-45(54(70)71)34-39-28-30-41(31-29-39)40-24-18-15-19-25-40/h14-19,22-25,28-31,36-37,42-45,49,62H,4-13,20-21,26-27,32-35H2,1-3H3,(H2,55,63)(H2,56,66)(H,57,64)(H,58,67)(H,59,69)(H,60,68)(H,61,65)(H,70,71)/t37?,42-,43-,44-,45-,49-/m0/s1
InChIKey
MGEOYFKJQWALLZ-QJGLVBHWSA-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-(4-phenylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

983.5732 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.58048 313.0
[M+Na]+ 1006.5624 312.9
[M-H]- 982.56592 320.1
[M+NH4]+ 1001.6070 316.5
[M+K]+ 1022.5364 305.8
[M+H-H2O]+ 966.57046 287.8
[M+HCOO]- 1028.5714 316.0
[M+CH3COO]- 1042.5871 343.1
[M+Na-2H]- 1004.5479 352.9
[M]+ 983.57265 358.6
[M]- 983.57375 358.6
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.