CID 506780

(2s,4r)-1-[(2s)-2-[[2-(2-aminothiazol-4-yl)acetyl]amino]-3-methyl-butanoyl]-4-benzyloxy-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C26H35N5O5S
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CC2=CSC(=N2)N)OCC3=CC=CC=C3
InChI
InChI=1S/C26H35N5O5S/c1-4-18(13-32)28-24(34)21-11-20(36-14-17-8-6-5-7-9-17)12-31(21)25(35)23(16(2)3)30-22(33)10-19-15-37-26(27)29-19/h5-9,13,15-16,18,20-21,23H,4,10-12,14H2,1-3H3,(H2,27,29)(H,28,34)(H,30,33)/t18-,20+,21-,23-/m0/s1
InChIKey
DPJVEUFDCPQVJU-SQMWVJLWSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2359 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.24318 227.0
[M+Na]+ 552.22512 225.5
[M-H]- 528.22862 233.1
[M+NH4]+ 547.26972 231.9
[M+K]+ 568.19906 223.6
[M+H-H2O]+ 512.23316 217.9
[M+HCOO]- 574.23410 238.1
[M+CH3COO]- 588.24975 251.7
[M+Na-2H]- 550.21057 217.4
[M]+ 529.23535 228.8
[M]- 529.23645 228.8
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.