CID 5277552

(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-nitrophenyl)propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H68N6O9
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)[N+](=O)[O-])C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C49H68N6O9/c1-3-35(2)45(48(60)52-40(46(50)58)32-36-22-16-14-17-23-36)54-44(57)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(56)51-41(33-38-28-30-39(31-29-38)55(63)64)47(59)53-42(49(61)62)34-37-24-18-15-19-25-37/h14-19,22-25,28-31,35,40-42,45H,3-13,20-21,26-27,32-34H2,1-2H3,(H2,50,58)(H,51,56)(H,52,60)(H,53,59)(H,54,57)(H,61,62)/t35?,40-,41-,42-,45-/m0/s1
InChIKey
SEVJGEHJTQACSP-CIOFKMLWSA-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-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.50476 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.51204 282.5
[M+Na]+ 907.49398 285.4
[M-H]- 883.49748 289.6
[M+NH4]+ 902.53858 284.6
[M+K]+ 923.46792 277.6
[M+H-H2O]+ 867.50202 261.2
[M+HCOO]- 929.50296 288.2
[M+CH3COO]- 943.51861 314.2
[M+Na-2H]- 905.47943 326.9
[M]+ 884.50421 337.7
[M]- 884.50531 337.7
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.