CID 5278306

L-valine, n-[[[(1r)-1-[[(2s)-2-[[(2s)-2-amino-1-oxopropyl]amino]-1-oxopropyl]amino]-2-phenylethyl]amino]carbonyl]-d-phenylalanyl-l-valyl-, methyl ester

Structural Information

Molecular Formula
C35H51N7O7
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)NC(=O)N[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)N
InChI
InChI=1S/C35H51N7O7/c1-20(2)28(33(46)42-29(21(3)4)34(47)49-7)41-32(45)26(18-24-14-10-8-11-15-24)38-35(48)40-27(19-25-16-12-9-13-17-25)39-31(44)23(6)37-30(43)22(5)36/h8-17,20-23,26-29H,18-19,36H2,1-7H3,(H,37,43)(H,39,44)(H,41,45)(H,42,46)(H2,38,40,48)/t22-,23-,26+,27+,28-,29-/m0/s1
InChIKey
ZVYAPFNEZXCAJI-XSCGWRTJSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(1R)-1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-phenylethyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.385 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.39228 263.1
[M+Na]+ 704.37422 264.0
[M-H]- 680.37772 268.6
[M+NH4]+ 699.41882 267.1
[M+K]+ 720.34816 258.1
[M+H-H2O]+ 664.38226 241.1
[M+HCOO]- 726.38320 267.7
[M+CH3COO]- 740.39885 296.3
[M+Na-2H]- 702.35967 301.7
[M]+ 681.38445 310.2
[M]- 681.38555 310.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.