CID 3012160

(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]-4-nitro-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C48H73N7O11
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[N+](=O)[O-])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C48H73N7O11/c1-33(2)30-39(46(61)51-38(44(49)59)31-35-22-16-14-17-23-35)52-47(62)43(34(3)56)54-42(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(57)50-37(28-29-55(65)66)45(60)53-40(48(63)64)32-36-24-18-15-19-25-36/h14-19,22-25,33-34,37-40,43,56H,4-13,20-21,26-32H2,1-3H3,(H2,49,59)(H,50,57)(H,51,61)(H,52,62)(H,53,60)(H,54,58)(H,63,64)/t34?,37-,38-,39-,40-,43-/m0/s1
InChIKey
NRUUIRUEIUVWCW-AYWRTBKNSA-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]-4-nitrobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

923.5368 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.54408 288.1
[M+Na]+ 946.52602 287.0
[M-H]- 922.52952 295.5
[M+NH4]+ 941.57062 292.2
[M+K]+ 962.49996 281.4
[M+H-H2O]+ 906.53406 266.4
[M+HCOO]- 968.53500 292.3
[M+CH3COO]- 982.55065 319.5
[M+Na-2H]- 944.51147 335.1
[M]+ 923.53625 339.9
[M]- 923.53735 339.9
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.