CID 5277551

(2s)-2-[[(2s)-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-3-(4-hydroxy-3-nitro-phenyl)propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H68N6O10
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C49H68N6O10/c1-3-34(2)45(48(61)52-38(46(50)59)30-35-22-16-14-17-23-35)54-44(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(57)51-39(32-37-28-29-42(56)41(33-37)55(64)65)47(60)53-40(49(62)63)31-36-24-18-15-19-25-36/h14-19,22-25,28-29,33-34,38-40,45,56H,3-13,20-21,26-27,30-32H2,1-2H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40-,45-/m0/s1
InChIKey
YAKKXMZOOUWBEF-YNFHGIHWSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

900.4997 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.50698 284.3
[M+Na]+ 923.48892 286.8
[M-H]- 899.49242 291.4
[M+NH4]+ 918.53352 289.5
[M+K]+ 939.46286 279.4
[M+H-H2O]+ 883.49696 263.0
[M+HCOO]- 945.49790 289.8
[M+CH3COO]- 959.51355 315.7
[M+Na-2H]- 921.47437 329.1
[M]+ 900.49915 337.9
[M]- 900.50025 337.9
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.