CID 486637

[(1s,2s)-1-[(4r)-5,5-dimethyl-4-(o-tolylmethylcarbamoyl)thiazolidine-3-carbonyl]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenyl-propyl] 4-[[2-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]-2-oxo-ethyl]amino]-4-oxo-butanoate

Structural Information

Molecular Formula
C50H59N9O12S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=CC=C4C)(C)C)OC(=O)CCC(=O)NCC(=O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-]
InChI
InChI=1S/C50H59N9O12S/c1-29-13-10-11-18-34(29)23-53-47(65)45-50(5,6)72-28-59(45)48(66)44(36(21-33-16-8-7-9-17-33)54-39(61)27-69-43-30(2)14-12-15-31(43)3)71-41(62)20-19-38(60)52-24-42(63)68-26-37-35(56-57-51)22-40(70-37)58-25-32(4)46(64)55-49(58)67/h7-18,25,35-37,40,44-45H,19-24,26-28H2,1-6H3,(H,52,60)(H,53,65)(H,54,61)(H,55,64,67)/t35-,36-,37+,40+,44-,45+/m0/s1
InChIKey
GLHFARHZRWKGDY-BTMDQICJSA-N
Compound name
[(2S,3S)-1-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-[[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoethyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1009.4004 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.4077 288.4
[M+Na]+ 1032.3896 295.1
[M-H]- 1008.3931 294.3
[M+NH4]+ 1027.4342 294.5
[M+K]+ 1048.3636 288.0
[M+H-H2O]+ 992.39766 270.3
[M+HCOO]- 1054.3986 294.5
[M+CH3COO]- 1068.4143 296.7
[M+Na-2H]- 1030.3751 321.5
[M]+ 1009.3999 341.5
[M]- 1009.4009 341.5
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.