CID 3012184

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoic acid

Structural Information

Molecular Formula
C44H73N7O10S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C44H73N7O10S/c1-29(2)26-34(41(57)49-33(40(46)56)27-31-20-16-15-17-21-31)50-43(59)39(30(3)52)51-38(55)23-19-14-12-10-8-6-5-7-9-11-13-18-22-37(54)47-35(28-36(45)53)42(58)48-32(44(60)61)24-25-62-4/h15-17,20-21,29-30,32-35,39,52H,5-14,18-19,22-28H2,1-4H3,(H2,45,53)(H2,46,56)(H,47,54)(H,48,58)(H,49,57)(H,50,59)(H,51,55)(H,60,61)/t30?,32-,33-,34-,35-,39-/m0/s1
InChIKey
SZSITASWCUYNCG-BIHRULCSSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

891.514 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.52128 294.5
[M+Na]+ 914.50322 293.5
[M-H]- 890.50672 299.9
[M+NH4]+ 909.54782 297.5
[M+K]+ 930.47716 287.5
[M+H-H2O]+ 874.51126 273.1
[M+HCOO]- 936.51220 297.4
[M+CH3COO]- 950.52785 326.0
[M+Na-2H]- 912.48867 334.0
[M]+ 891.51345 337.5
[M]- 891.51455 337.5
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.