CID 468815

Bocahppa-phe-leu-phe-och3

Structural Information

Molecular Formula
C41H54N4O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C41H54N4O8/c1-27(2)22-32(37(48)44-34(39(50)52-6)25-30-20-14-9-15-21-30)43-38(49)33(24-29-18-12-8-13-19-29)42-36(47)26-35(46)31(23-28-16-10-7-11-17-28)45-40(51)53-41(3,4)5/h7-21,27,31-35,46H,22-26H2,1-6H3,(H,42,47)(H,43,49)(H,44,48)(H,45,51)/t31-,32-,33-,34-,35-/m0/s1
InChIKey
YWCHMWDUKZBFPM-ZZTWKDBPSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.39417 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.40145 271.8
[M+Na]+ 753.38339 260.8
[M-H]- 729.38689 275.6
[M+NH4]+ 748.42799 251.6
[M+K]+ 769.35733 264.4
[M+H-H2O]+ 713.39143 260.3
[M+HCOO]- 775.39237 230.0
[M+CH3COO]- 789.40802 292.0
[M+Na-2H]- 751.36884 262.7
[M]+ 730.39362 272.8
[M]- 730.39472 272.8
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.