CID 486636

Kni-1047

Structural Information

Molecular Formula
C48H63N9O12S
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)NC(C)(C)C)(C)C)OC(=O)CCCC(=O)NCCC(=O)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-]
InChI
InChI=1S/C48H63N9O12S/c1-28-14-12-15-29(2)40(28)67-26-36(59)51-33(22-31-16-10-9-11-17-31)41(45(64)57-27-70-48(7,8)42(57)44(63)53-47(4,5)6)69-39(61)19-13-18-35(58)50-21-20-38(60)66-25-34-32(54-55-49)23-37(68-34)56-24-30(3)43(62)52-46(56)65/h9-12,14-17,24,32-34,37,41-42H,13,18-23,25-27H2,1-8H3,(H,50,58)(H,51,59)(H,53,63)(H,52,62,65)/t32-,33-,34+,37+,41-,42+/m0/s1
InChIKey
JQRKDAFBGUXEKX-FPJWANLUSA-N
Compound name
[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-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

2
References

0
Patents

989.4317 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.43898 284.6
[M+Na]+ 1012.4209 290.3
[M-H]- 988.42442 289.8
[M+NH4]+ 1007.4655 290.1
[M+K]+ 1028.3949 283.1
[M+H-H2O]+ 972.42896 266.9
[M+HCOO]- 1034.4299 290.2
[M+CH3COO]- 1048.4456 329.7
[M+Na-2H]- 1010.4064 317.5
[M]+ 989.43115 333.8
[M]- 989.43225 333.8
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.