CID 15958563

(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-(4-aminophenyl)propanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C55H79N7O9
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](CC3=CC=C(C=C3)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)O
InChI
InChI=1S/C55H79N7O9/c1-38(63)49(53(68)62-50(42-27-19-14-20-28-42)54(69)59-44(51(57)66)35-39-23-15-12-16-24-39)61-48(65)30-22-11-9-7-5-3-2-4-6-8-10-21-29-47(64)58-45(36-41-31-33-43(56)34-32-41)52(67)60-46(55(70)71)37-40-25-17-13-18-26-40/h12-13,15-18,23-26,31-34,38,42,44-46,49-50,63H,2-11,14,19-22,27-30,35-37,56H2,1H3,(H2,57,66)(H,58,64)(H,59,69)(H,60,67)(H,61,65)(H,62,68)(H,70,71)/t38?,44-,45-,46-,49-,50-/m0/s1
InChIKey
MMSYUFOMPQMTEI-GZJWZZRQSA-N
Compound name
(2S)-2-[[(2S)-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]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

981.59393 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.60121 309.8
[M+Na]+ 1004.5831 310.2
[M-H]- 980.58665 315.0
[M+NH4]+ 999.62775 313.0
[M+K]+ 1020.5571 304.7
[M+H-H2O]+ 964.59119 283.9
[M+HCOO]- 1026.5921 312.6
[M+CH3COO]- 1040.6078 314.3
[M+Na-2H]- 1002.5686 349.0
[M]+ 981.59338 353.1
[M]- 981.59448 353.1
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.