CID 471559

L-valine, n-(n-(n-(2-((n-l-alanyl-l-alanyl)amino)-1-hydroxy-3-phenylpropyl)- -l-phenylalanyl)-l-valyl)-, methyl ester, (s-(r*,r*))-

Structural Information

Molecular Formula
C36H53N5O7
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)OC)O)N
InChI
InChI=1S/C36H53N5O7/c1-21(2)30(35(46)41-31(22(3)4)36(47)48-7)40-34(45)27(18-25-14-10-8-11-15-25)20-29(42)28(19-26-16-12-9-13-17-26)39-33(44)24(6)38-32(43)23(5)37/h8-17,21-24,27-31,42H,18-20,37H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t23-,24-,27+,28-,29-,30+,31+/m0/s1
InChIKey
IHMGBVMHXUDKSQ-OAAGYPLVSA-N
Compound name
methyl (2R)-2-[[(2R)-2-[[(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.3945 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.40178 229.8
[M+Na]+ 690.38372 249.4
[M-H]- 666.38722 246.4
[M+NH4]+ 685.42832 245.4
[M+K]+ 706.35766 243.0
[M+H-H2O]+ 650.39176 234.6
[M+HCOO]- 712.39270 209.9
[M+CH3COO]- 726.40835 288.6
[M+Na-2H]- 688.36917 294.4
[M]+ 667.39395 219.4
[M]- 667.39505 219.4
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.