CID 474840

(2s)-1-((1s)-1-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoylamino}-2-phenylethyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoylamino}-3-phenylpropyl [5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))(2-2,5-dihydrofuryl)]methyl butane-1,4-dioate

Structural Information

Molecular Formula
C57H66N6O13
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CCC(=O)OC([C@H](CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)C(C(C)C)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C57H66N6O13/c1-36(2)49(60-56(70)73-33-41-22-14-8-15-23-41)53(67)58-44(30-39-18-10-6-11-19-39)51(76-48(65)29-28-47(64)72-35-43-26-27-46(75-43)63-32-38(5)52(66)62-55(63)69)45(31-40-20-12-7-13-21-40)59-54(68)50(37(3)4)61-57(71)74-34-42-24-16-9-17-25-42/h6-27,32,36-37,43-46,49-51H,28-31,33-35H2,1-5H3,(H,58,67)(H,59,68)(H,60,70)(H,61,71)(H,62,66,69)/t43-,44-,45-,46+,49?,50?,51?/m0/s1
InChIKey
VYVUDYNHNHPMMC-AUDYTYDQSA-N
Compound name
4-O-[(2S,4S)-2,4-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-3-yl] 1-O-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1042.4688 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.4761 308.3
[M+Na]+ 1065.4580 312.0
[M-H]- 1041.4615 315.7
[M+NH4]+ 1060.5026 312.7
[M+K]+ 1081.4320 301.7
[M+H-H2O]+ 1025.4661 283.6
[M+HCOO]- 1087.4670 312.4
[M+CH3COO]- 1101.4827 314.2
[M+Na-2H]- 1063.4435 335.3
[M]+ 1042.4683 354.8
[M]- 1042.4693 354.8
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.