CID 5481348

(s)-2-[2-((s)-2-{(s)-2-[2-((s)-2-acetylaminopropanoylamino)butanoylamino]-3-phenylpropylamino}-3-phenylpropanoylamino)butanoylamino]propionamide

Structural Information

Molecular Formula
C34H49N7O6
SMILES
CCC(C(=O)N[C@@H](CC1=CC=CC=C1)CN[C@@H](CC2=CC=CC=C2)C(=O)NC(CC)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](C)NC(=O)C
InChI
InChI=1S/C34H49N7O6/c1-6-27(32(45)38-21(3)30(35)43)41-34(47)29(19-25-16-12-9-13-17-25)36-20-26(18-24-14-10-8-11-15-24)39-33(46)28(7-2)40-31(44)22(4)37-23(5)42/h8-17,21-22,26-29,36H,6-7,18-20H2,1-5H3,(H2,35,43)(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,47)/t21-,22-,26-,27?,28?,29-/m0/s1
InChIKey
DMUGTMTYXGDXIQ-AAMRIOQISA-N
Compound name
2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.37445 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.38173 257.5
[M+Na]+ 674.36367 259.1
[M-H]- 650.36717 261.5
[M+NH4]+ 669.40827 241.9
[M+K]+ 690.33761 253.8
[M+H-H2O]+ 634.37171 248.7
[M+HCOO]- 696.37265 213.3
[M+CH3COO]- 710.38830 291.3
[M+Na-2H]- 672.34912 294.9
[M]+ 651.37390 302.3
[M]- 651.37500 302.3
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.