CID 15958562

(2s)-2-[[(2r)-2-[[16-[[(1s)-1-[[(1s)-2-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-methylsulfonyl-propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C50H76N6O11S
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](CS(=O)(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C50H76N6O11S/c1-35(57)44(48(62)56-45(38-28-20-15-21-29-38)49(63)53-39(46(51)60)32-36-24-16-13-17-25-36)55-43(59)31-23-12-10-8-6-4-3-5-7-9-11-22-30-42(58)52-41(34-68(2,66)67)47(61)54-40(50(64)65)33-37-26-18-14-19-27-37/h13-14,16-19,24-27,35,38-41,44-45,57H,3-12,15,20-23,28-34H2,1-2H3,(H2,51,60)(H,52,58)(H,53,63)(H,54,61)(H,55,59)(H,56,62)(H,64,65)/t35?,39-,40-,41-,44-,45-/m0/s1
InChIKey
VNHBIQVXGSTKTR-JRCMNHRCSA-N
Compound name
(2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

968.5293 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.53658 298.7
[M+Na]+ 991.51852 299.4
[M-H]- 967.52202 304.3
[M+NH4]+ 986.56312 302.0
[M+K]+ 1007.4925 291.7
[M+H-H2O]+ 951.52656 274.7
[M+HCOO]- 1013.5275 301.9
[M+CH3COO]- 1027.5432 332.7
[M+Na-2H]- 989.50397 336.0
[M]+ 968.52875 340.4
[M]- 968.52985 340.4
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.