CID 15958567

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]cyclohexylmethyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-3-naphthylpropanoic acid

Structural Information

Molecular Formula
C54H77N7O10
SMILES
CC([C@@H](C(=O)N[C@@H](C1CCCCC1)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=CC4=CC=CC=C43)C(=O)O)O
InChI
InChI=1S/C54H77N7O10/c1-36(62)48(52(68)61-49(39-26-16-13-17-27-39)53(69)58-42(50(56)66)33-37-23-14-12-15-24-37)60-47(65)32-19-11-9-7-5-3-2-4-6-8-10-18-31-46(64)57-43(35-45(55)63)51(67)59-44(54(70)71)34-40-29-22-28-38-25-20-21-30-41(38)40/h12,14-15,20-25,28-30,36,39,42-44,48-49,62H,2-11,13,16-19,26-27,31-35H2,1H3,(H2,55,63)(H2,56,66)(H,57,64)(H,58,69)(H,59,67)(H,60,65)(H,61,68)(H,70,71)/t36?,42-,43-,44-,48-,49-/m0/s1
InChIKey
VSURXYLHHRVQEZ-TZARQKPKSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

983.5732 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.58048 306.5
[M+Na]+ 1006.5624 305.2
[M-H]- 982.56592 311.6
[M+NH4]+ 1001.6070 309.2
[M+K]+ 1022.5364 300.7
[M+H-H2O]+ 966.57046 281.3
[M+HCOO]- 1028.5714 308.9
[M+CH3COO]- 1042.5871 310.7
[M+Na-2H]- 1004.5479 345.6
[M]+ 983.57265 348.3
[M]- 983.57375 348.3
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.