CID 10350846

[2-[[(2s)-2-[[(2s)-2-amino-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-1-hydroxy-3-phenyl-propyl]-[(1r)-1-[[(2s)-2-[[(2s)-2-amino-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-2-phenyl-ethyl]phosphinic acid

Structural Information

Molecular Formula
C53H63N6O7P
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)P(=O)(C(C(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)N)O)O)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)N
InChI
InChI=1S/C53H63N6O7P/c1-33(2)47(58-49(60)43(54)31-39-25-15-23-37-21-11-13-27-41(37)39)51(62)56-45(29-35-17-7-5-8-18-35)53(64)67(65,66)46(30-36-19-9-6-10-20-36)57-52(63)48(34(3)4)59-50(61)44(55)32-40-26-16-24-38-22-12-14-28-42(38)40/h5-28,33-34,43-48,53,64H,29-32,54-55H2,1-4H3,(H,56,62)(H,57,63)(H,58,60)(H,59,61)(H,65,66)/t43-,44-,45?,46+,47-,48-,53?/m0/s1
InChIKey
QKLSMLHLJCAWPM-OGHWYCKOSA-N
Compound name
[2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-1-hydroxy-3-phenylpropyl]-[(1R)-1-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.4496 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.45688 285.8
[M+Na]+ 949.43882 292.6
[M-H]- 925.44232 295.3
[M+NH4]+ 944.48342 292.4
[M+K]+ 965.41276 283.8
[M+H-H2O]+ 909.44686 261.6
[M+HCOO]- 971.44780 292.6
[M+CH3COO]- 985.46345 294.9
[M+Na-2H]- 947.42427 321.9
[M]+ 926.44905 340.3
[M]- 926.45015 340.3
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.