CID 6477021

[[(2s)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]oxymethyl-tetraoxo-[?]yl]methyl (2s)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoate

Structural Information

Molecular Formula
C44H50N4O12
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCN2C(=O)C3[C@@H]4C=C[C@H](C3C2=O)C5C4C6C5C(=O)N(C6=O)COC(=O)[C@H](CC7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H50N4O12/c1-43(2,3)59-41(55)45-27(19-23-13-9-7-10-14-23)39(53)57-21-47-35(49)31-25-17-18-26(32(31)36(47)50)30-29(25)33-34(30)38(52)48(37(33)51)22-58-40(54)28(20-24-15-11-8-12-16-24)46-42(56)60-44(4,5)6/h7-18,25-34H,19-22H2,1-6H3,(H,45,55)(H,46,56)/t25-,26+,27-,28-,29?,30?,31?,32?,33?,34?/m0/s1
InChIKey
NHRGBYUCNXYHPJ-NPRMSCPOSA-N
Compound name
[(1R,9S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.3425 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.34978 278.2
[M+Na]+ 849.33172 281.1
[M-H]- 825.33522 277.7
[M+NH4]+ 844.37632 279.9
[M+K]+ 865.30566 276.4
[M+H-H2O]+ 809.33976 261.7
[M+HCOO]- 871.34070 280.7
[M+CH3COO]- 885.35635 309.2
[M+Na-2H]- 847.31717 288.0
[M]+ 826.34195 298.2
[M]- 826.34305 298.2
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.