CID 502959

Phch2ch2co-n-me-val-ile-nhch(2-oxopropyl)-co-asp-leu-oh

Structural Information

Molecular Formula
C36H55N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C36H55N5O10/c1-9-22(6)30(40-35(49)31(21(4)5)41(8)28(43)16-15-24-13-11-10-12-14-24)34(48)38-25(18-23(7)42)32(46)37-26(19-29(44)45)33(47)39-27(36(50)51)17-20(2)3/h10-14,20-22,25-27,30-31H,9,15-19H2,1-8H3,(H,37,46)(H,38,48)(H,39,47)(H,40,49)(H,44,45)(H,50,51)/t22-,25?,26-,27-,30-,31-/m0/s1
InChIKey
KWRBWSMVEGZWAV-WYXRZBSMSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.3949 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.40218 240.3
[M+Na]+ 740.38412 258.4
[M-H]- 716.38762 262.6
[M+NH4]+ 735.42872 263.5
[M+K]+ 756.35806 257.0
[M+H-H2O]+ 700.39216 245.7
[M+HCOO]- 762.39310 210.7
[M+CH3COO]- 776.40875 298.0
[M+Na-2H]- 738.36957 298.7
[M]+ 717.39435 233.9
[M]- 717.39545 233.9
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.