CID 486640

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

Structural Information

Molecular Formula
C52H63N9O12S
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)CCCC(=O)NCCC(=O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-]
InChI
InChI=1S/C52H63N9O12S/c1-31-14-10-11-19-36(31)26-55-49(67)47-52(5,6)74-30-61(47)50(68)46(38(24-35-17-8-7-9-18-35)56-41(63)29-71-45-32(2)15-12-16-33(45)3)73-44(65)21-13-20-40(62)54-23-22-43(64)70-28-39-37(58-59-53)25-42(72-39)60-27-34(4)48(66)57-51(60)69/h7-12,14-19,27,37-39,42,46-47H,13,20-26,28-30H2,1-6H3,(H,54,62)(H,55,67)(H,56,63)(H,57,66,69)/t37-,38-,39+,42+,46-,47+/m0/s1
InChIKey
XRAOVOVDNNQFIO-GRTNGWKLSA-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] 5-[[3-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxopropyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1037.4316 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.4389 293.4
[M+Na]+ 1060.4208 300.1
[M-H]- 1036.4243 299.3
[M+NH4]+ 1055.4654 299.4
[M+K]+ 1076.3948 292.7
[M+H-H2O]+ 1020.4289 275.1
[M+HCOO]- 1082.4298 299.3
[M+CH3COO]- 1096.4455 301.4
[M+Na-2H]- 1058.4063 326.7
[M]+ 1037.4311 346.4
[M]- 1037.4321 346.4
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.