CID 15958564

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]cyclohexylmethyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-4-methylthiobutanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C51H78N6O9S
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](CCSC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C51H78N6O9S/c1-36(58)45(49(63)57-46(39-28-20-15-21-29-39)50(64)54-41(47(52)61)34-37-24-16-13-17-25-37)56-44(60)31-23-12-10-8-6-4-3-5-7-9-11-22-30-43(59)53-40(32-33-67-2)48(62)55-42(51(65)66)35-38-26-18-14-19-27-38/h13-14,16-19,24-27,36,39-42,45-46,58H,3-12,15,20-23,28-35H2,1-2H3,(H2,52,61)(H,53,59)(H,54,64)(H,55,62)(H,56,60)(H,57,63)(H,65,66)/t36?,40-,41-,42-,45-,46-/m0/s1
InChIKey
ZIDZMNAMLYYDAU-VEOGEYDNSA-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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

950.5551 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.56238 306.2
[M+Na]+ 973.54432 307.6
[M-H]- 949.54782 311.2
[M+NH4]+ 968.58892 309.7
[M+K]+ 989.51826 300.3
[M+H-H2O]+ 933.55236 282.6
[M+HCOO]- 995.55330 309.5
[M+CH3COO]- 1009.5690 331.7
[M+Na-2H]- 971.52977 343.6
[M]+ 950.55455 350.7
[M]- 950.55565 350.7
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.