CID 15958548

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

Structural Information

Molecular Formula
C51H78N6O11S
SMILES
CC([C@@H](C(=O)N[C@@H](CC1CCCCC1)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/C51H78N6O11S/c1-36(58)46(50(64)55-41(33-38-26-18-14-19-27-38)48(62)54-40(47(52)61)32-37-24-16-13-17-25-37)57-45(60)31-23-12-10-8-6-4-3-5-7-9-11-22-30-44(59)53-43(35-69(2,67)68)49(63)56-42(51(65)66)34-39-28-20-15-21-29-39/h13,15-17,20-21,24-25,28-29,36,38,40-43,46,58H,3-12,14,18-19,22-23,26-27,30-35H2,1-2H3,(H2,52,61)(H,53,59)(H,54,62)(H,55,64)(H,56,63)(H,57,60)(H,65,66)/t36?,40-,41-,42-,43-,46-/m0/s1
InChIKey
JNFWIXMEXXXPHN-CQBPPEOYSA-N
Compound name
(2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]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

982.5449 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.55218 301.3
[M+Na]+ 1005.5341 302.1
[M-H]- 981.53762 307.0
[M+NH4]+ 1000.5787 304.6
[M+K]+ 1021.5081 294.2
[M+H-H2O]+ 965.54216 277.3
[M+HCOO]- 1027.5431 304.5
[M+CH3COO]- 1041.5588 335.0
[M+Na-2H]- 1003.5196 338.7
[M]+ 982.54435 343.0
[M]- 982.54545 343.0
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.