CID 464497

Boc-tyr(i^2)-asn-[phe-chohch2)-pro]-ile-val-ome

Structural Information

Molecular Formula
C45H65I2N7O11
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(=C(C(=C3)I)O)I)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C45H65I2N7O11/c1-9-25(4)37(42(61)52-36(24(2)3)43(62)64-8)53-41(60)33-16-13-17-54(33)23-34(55)30(20-26-14-11-10-12-15-26)49-40(59)32(22-35(48)56)50-39(58)31(51-44(63)65-45(5,6)7)21-27-18-28(46)38(57)29(47)19-27/h10-12,14-15,18-19,24-25,30-34,36-37,55,57H,9,13,16-17,20-23H2,1-8H3,(H2,48,56)(H,49,59)(H,50,58)(H,51,63)(H,52,61)(H,53,60)/t25?,30-,31?,32?,33?,34?,36?,37?/m0/s1
InChIKey
CDDWKMLCIQWTFV-AWXCLODLSA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[4-amino-2-[[3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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

1133.2832 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1134.2905 304.3
[M+Na]+ 1156.2724 303.9
[M-H]- 1132.2759 309.4
[M+NH4]+ 1151.3170 306.4
[M+K]+ 1172.2464 298.7
[M+H-H2O]+ 1116.2805 284.7
[M+HCOO]- 1178.2814 306.3
[M+CH3COO]- 1192.2971 307.8
[M+Na-2H]- 1154.2579 331.2
[M]+ 1133.2827 332.8
[M]- 1133.2837 332.8
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.