CID 167738962

5-[4-({[(2s,4r)-1-[(2s)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}methyl)phenyl]-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C27H36N4O7S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=CC=C(C=C2)C3=C(N=CS3)C(=O)O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H36N4O7S/c1-26(2,3)21(30-25(37)38-27(4,5)6)23(34)31-13-17(32)11-18(31)22(33)28-12-15-7-9-16(10-8-15)20-19(24(35)36)29-14-39-20/h7-10,14,17-18,21,32H,11-13H2,1-6H3,(H,28,33)(H,30,37)(H,35,36)/t17-,18+,21-/m1/s1
InChIKey
UFZXUXITVOOYSD-LVCYWYKZSA-N
Compound name
5-[4-[[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.23047 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.23775 230.7
[M+Na]+ 583.21969 229.8
[M-H]- 559.22319 235.4
[M+NH4]+ 578.26429 234.0
[M+K]+ 599.19363 229.3
[M+H-H2O]+ 543.22773 224.3
[M+HCOO]- 605.22867 236.5
[M+CH3COO]- 619.24432 249.5
[M+Na-2H]- 581.20514 224.9
[M]+ 560.22992 233.4
[M]- 560.23102 233.4
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.