CID 5480852

(s)-2-{(s)-2-[(2r,4s,5s)-2-benzyl-5-((s)-2-benzyloxycarbonylamino-propanoylamino)-4-hydroxy-6-phenyl-hexanoylamino]-3-methyl-butanoylamino}-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C41H54N4O8
SMILES
C[C@@H](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)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C41H54N4O8/c1-26(2)35(39(49)45-36(27(3)4)40(50)52-6)44-38(48)32(22-29-16-10-7-11-17-29)24-34(46)33(23-30-18-12-8-13-19-30)43-37(47)28(5)42-41(51)53-25-31-20-14-9-15-21-31/h7-21,26-28,32-36,46H,22-25H2,1-6H3,(H,42,51)(H,43,47)(H,44,48)(H,45,49)/t28-,32+,33-,34-,35-,36-/m0/s1
InChIKey
YBWAJXBCPYCNKK-XNRFGXGPSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.39417 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.40145 274.4
[M+Na]+ 753.38339 262.7
[M-H]- 729.38689 278.0
[M+NH4]+ 748.42799 258.1
[M+K]+ 769.35733 266.9
[M+H-H2O]+ 713.39143 262.8
[M+HCOO]- 775.39237 229.7
[M+CH3COO]- 789.40802 293.8
[M+Na-2H]- 751.36884 299.8
[M]+ 730.39362 274.9
[M]- 730.39472 274.9
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.