CID 472310

H-val-val-leu-.psi(ch2ch2)phe-val-val-nh2

Structural Information

Molecular Formula
C36H62N6O5
SMILES
CC(C)C[C@@H](CC[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C36H62N6O5/c1-20(2)18-27(39-35(46)30(23(7)8)42-34(45)28(37)21(3)4)17-16-26(19-25-14-12-11-13-15-25)33(44)41-31(24(9)10)36(47)40-29(22(5)6)32(38)43/h11-15,20-24,26-31H,16-19,37H2,1-10H3,(H2,38,43)(H,39,46)(H,40,47)(H,41,44)(H,42,45)/t26-,27+,28-,29-,30-,31-/m0/s1
InChIKey
CMTHXWRPUDZJPP-ZSYXOIPQSA-N
Compound name
(2S,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-benzyl-7-methyloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.47815 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.48543 227.0
[M+Na]+ 681.46737 247.4
[M-H]- 657.47087 245.5
[M+NH4]+ 676.51197 244.0
[M+K]+ 697.44131 245.5
[M+H-H2O]+ 641.47541 230.8
[M+HCOO]- 703.47635 196.6
[M+CH3COO]- 717.49200 296.1
[M+Na-2H]- 679.45282 223.8
[M]+ 658.47760 214.8
[M]- 658.47870 214.8
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.