CID 3012163

(2s)-2-[[(2s)-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]-3-methyl-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H76N6O9
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](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C49H76N6O9/c1-33(2)30-39(46(60)51-38(45(50)59)31-36-24-18-16-19-25-36)52-48(62)44(35(5)56)55-42(58)29-23-15-13-11-9-7-6-8-10-12-14-22-28-41(57)54-43(34(3)4)47(61)53-40(49(63)64)32-37-26-20-17-21-27-37/h16-21,24-27,33-35,38-40,43-44,56H,6-15,22-23,28-32H2,1-5H3,(H2,50,59)(H,51,60)(H,52,62)(H,53,61)(H,54,57)(H,55,58)(H,63,64)/t35?,38-,39-,40-,43-,44-/m0/s1
InChIKey
PBQQSYPUYDJJHW-HWTABXQSSA-N
Compound name
(2S)-2-[[(2S)-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]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

892.5674 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.57468 297.3
[M+Na]+ 915.55662 297.2
[M-H]- 891.56012 303.5
[M+NH4]+ 910.60122 300.6
[M+K]+ 931.53056 289.3
[M+H-H2O]+ 875.56466 273.7
[M+HCOO]- 937.56560 300.6
[M+CH3COO]- 951.58125 327.3
[M+Na-2H]- 913.54207 335.8
[M]+ 892.56685 341.3
[M]- 892.56795 341.3
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.