CID 3012167

(2s)-2-[[(2s)-5-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]-hydroxy-amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H75N7O11
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](CCC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C49H75N7O11/c1-33(2)30-38(46(62)52-37(45(51)61)31-35-22-16-14-17-23-35)53-48(64)44(34(3)57)55-42(59)26-20-12-10-8-6-4-5-7-9-11-13-21-27-43(60)56(67)40(28-29-41(50)58)47(63)54-39(49(65)66)32-36-24-18-15-19-25-36/h14-19,22-25,33-34,37-40,44,57,67H,4-13,20-21,26-32H2,1-3H3,(H2,50,58)(H2,51,61)(H,52,62)(H,53,64)(H,54,63)(H,55,59)(H,65,66)/t34?,37-,38-,39-,40-,44-/m0/s1
InChIKey
VFQROJHGHNNOLB-BDINZGKHSA-N
Compound name
(2S)-2-[[(2S)-5-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]-hydroxyamino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

937.5524 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.55968 303.4
[M+Na]+ 960.54162 301.1
[M-H]- 936.54512 309.8
[M+NH4]+ 955.58622 306.0
[M+K]+ 976.51556 295.1
[M+H-H2O]+ 920.54966 279.0
[M+HCOO]- 982.55060 305.7
[M+CH3COO]- 996.56625 335.3
[M+Na-2H]- 958.52707 343.2
[M]+ 937.55185 345.0
[M]- 937.55295 345.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.