CID 10373690

(2s)-2-[[(2s)-2-amino-3-(1-naphthyl)propanoyl]amino]-n-[2-[[(1r)-1-[[(2s)-2-[[(2s)-2-amino-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-2-phenyl-ethyl]-ethoxy-phosphoryl]-1-benzyl-2-hydroxy-ethyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C55H67N6O7P
SMILES
CCOP(=O)([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)N)C(C(CC4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)N)O
InChI
InChI=1S/C55H67N6O7P/c1-6-68-69(67,48(32-38-21-11-8-12-22-38)59-54(65)50(36(4)5)61-52(63)46(57)34-42-28-18-26-40-24-14-16-30-44(40)42)55(66)47(31-37-19-9-7-10-20-37)58-53(64)49(35(2)3)60-51(62)45(56)33-41-27-17-25-39-23-13-15-29-43(39)41/h7-30,35-36,45-50,55,66H,6,31-34,56-57H2,1-5H3,(H,58,64)(H,59,65)(H,60,62)(H,61,63)/t45-,46-,47?,48+,49-,50-,55?,69?/m0/s1
InChIKey
UMCFVZAEOGTBJA-YFHLWNEBSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-N-[1-[[(1R)-1-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-ethoxyphosphoryl]-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.4809 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.48818 292.3
[M+Na]+ 977.47012 299.4
[M-H]- 953.47362 302.0
[M+NH4]+ 972.51472 299.1
[M+K]+ 993.44406 289.7
[M+H-H2O]+ 937.47816 268.2
[M+HCOO]- 999.47910 299.2
[M+CH3COO]- 1013.4948 301.2
[M+Na-2H]- 975.45557 328.5
[M]+ 954.48035 347.3
[M]- 954.48145 347.3
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.