CID 464493

Boc-phe-asn-[phe-chohch2)-pro]-ile-val-ome

Structural Information

Molecular Formula
C45H67N7O10
SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1CC([C@H](CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C45H67N7O10/c1-9-28(4)38(42(58)50-37(27(2)3)43(59)61-8)51-41(57)34-21-16-22-52(34)26-35(53)31(23-29-17-12-10-13-18-29)47-40(56)33(25-36(46)54)48-39(55)32(24-30-19-14-11-15-20-30)49-44(60)62-45(5,6)7/h10-15,17-20,27-28,31-35,37-38,53H,9,16,21-26H2,1-8H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,60)(H,50,58)(H,51,57)/t28?,31-,32?,33?,34?,35?,37?,38?/m0/s1
InChIKey
FUFOEKZKIYHWRD-CYDQLRAHSA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[4-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

865.49493 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.50221 284.1
[M+Na]+ 888.48415 284.1
[M-H]- 864.48765 290.5
[M+NH4]+ 883.52875 287.4
[M+K]+ 904.45809 278.6
[M+H-H2O]+ 848.49219 259.4
[M+HCOO]- 910.49313 287.6
[M+CH3COO]- 924.50878 321.0
[M+Na-2H]- 886.46960 317.6
[M]+ 865.49438 326.4
[M]- 865.49548 326.4
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.