CID 471342

Tert-butyl (2s)-1-(3-{(2s)-3-(n,n-dimethylcarbamoyl)-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C33H44N4O8
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C33H44N4O8/c1-33(2,3)45-31(42)26-17-12-18-37(26)30(41)28(39)24(19-22-13-8-6-9-14-22)34-29(40)25(20-27(38)36(4)5)35-32(43)44-21-23-15-10-7-11-16-23/h6-11,13-16,24-26,28,39H,12,17-21H2,1-5H3,(H,34,40)(H,35,43)/t24-,25-,26-,28-/m0/s1
InChIKey
ITOQVCYCXZTVDG-OBXRUURASA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-(dimethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.3159 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.32318 244.1
[M+Na]+ 647.30512 237.2
[M-H]- 623.30862 250.0
[M+NH4]+ 642.34972 243.1
[M+K]+ 663.27906 240.2
[M+H-H2O]+ 607.31316 234.2
[M+HCOO]- 669.31410 255.2
[M+CH3COO]- 683.32975 270.0
[M+Na-2H]- 645.29057 236.3
[M]+ 624.31535 245.3
[M]- 624.31645 245.3
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.