CID 3012166

(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-nitro-propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C47H71N7O11
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[N+](=O)[O-])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C47H71N7O11/c1-32(2)28-37(44(59)50-36(43(48)58)29-34-22-16-14-17-23-34)51-46(61)42(33(3)55)53-41(57)27-21-13-11-9-7-5-4-6-8-10-12-20-26-40(56)49-39(31-54(64)65)45(60)52-38(47(62)63)30-35-24-18-15-19-25-35/h14-19,22-25,32-33,36-39,42,55H,4-13,20-21,26-31H2,1-3H3,(H2,48,58)(H,49,56)(H,50,59)(H,51,61)(H,52,60)(H,53,57)(H,62,63)/t33?,36-,37-,38-,39-,42-/m0/s1
InChIKey
VTJHAMHRQMKHSL-BJTDXAMQSA-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-nitropropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

909.5212 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.52848 285.5
[M+Na]+ 932.51042 284.4
[M-H]- 908.51392 292.9
[M+NH4]+ 927.55502 289.7
[M+K]+ 948.48436 279.0
[M+H-H2O]+ 892.51846 263.9
[M+HCOO]- 954.51940 289.8
[M+CH3COO]- 968.53505 317.2
[M+Na-2H]- 930.49587 332.5
[M]+ 909.52065 337.5
[M]- 909.52175 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.