CID 471543

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

Structural Information

Molecular Formula
C30H39N3O8
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C30H39N3O8/c1-30(2,3)41-28(38)24-15-10-16-33(24)27(37)25(35)22(17-20-11-6-4-7-12-20)31-26(36)23(18-34)32-29(39)40-19-21-13-8-5-9-14-21/h4-9,11-14,22-25,34-35H,10,15-19H2,1-3H3,(H,31,36)(H,32,39)/t22-,23-,24-,25-/m0/s1
InChIKey
WJSNAITYVPVLQT-QORCZRPOSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-2-hydroxy-3-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.27374 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.28102 231.3
[M+Na]+ 592.26296 225.9
[M-H]- 568.26646 234.9
[M+NH4]+ 587.30756 231.6
[M+K]+ 608.23690 226.7
[M+H-H2O]+ 552.27100 221.8
[M+HCOO]- 614.27194 241.1
[M+CH3COO]- 628.28759 252.1
[M+Na-2H]- 590.24841 224.8
[M]+ 569.27319 230.5
[M]- 569.27429 230.5
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.