CID 15958566

(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]-4-phenylbutanoic acid acid

Structural Information

Molecular Formula
C51H77N7O10
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](CCC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C51H77N7O10/c1-35(59)45(49(65)58-46(38-27-19-14-20-28-38)50(66)56-40(47(53)63)33-37-25-17-13-18-26-37)57-44(62)30-22-11-9-7-5-3-2-4-6-8-10-21-29-43(61)54-41(34-42(52)60)48(64)55-39(51(67)68)32-31-36-23-15-12-16-24-36/h12-13,15-18,23-26,35,38-41,45-46,59H,2-11,14,19-22,27-34H2,1H3,(H2,52,60)(H2,53,63)(H,54,61)(H,55,64)(H,56,66)(H,57,62)(H,58,65)(H,67,68)/t35?,39-,40-,41-,45-,46-/m0/s1
InChIKey
NEVBKZVSFJYCQG-KXERQWOSSA-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]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

947.5732 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.58048 302.7
[M+Na]+ 970.56242 300.8
[M-H]- 946.56592 307.4
[M+NH4]+ 965.60702 305.0
[M+K]+ 986.53636 296.3
[M+H-H2O]+ 930.57046 277.5
[M+HCOO]- 992.57140 304.7
[M+CH3COO]- 1006.5871 336.4
[M+Na-2H]- 968.54787 341.9
[M]+ 947.57265 342.1
[M]- 947.57375 342.1
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.